[(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane

C88H130O6S6 — CID 159274062

IUPAC[(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane
SMILESCC(C)C(COCC#CC#CCOC[C@H](c1ccccc1)C(C)C)c1ccccc1.CC(C)[C@H](COCCCCCCOC[C@H](c1ccccc1)C(C)(C)C)c1ccccc1.CC(C)[C@H](COCc1ccc(COC[C@H](c2ccccc2)C(C)(C)C)cc1)c1ccccc1.S.S.S.S.S.S
InChIInChI=1S/C31H40O2.C29H44O2.C28H34O2.6H2S/c1-24(2)29(27-12-8-6-9-13-27)22-32-20-25-16-18-26(19-17-25)21-33-23-30(31(3,4)5)28-14-10-7-11-15-28;1-24(2)27(25-16-10-8-11-17-25)22-30-20-14-6-7-15-21-31-23-28(29(3,4)5)26-18-12-9-13-19-26;1-23(2)27(25-15-9-7-10-16-25)21-29-19-13-5-6-14-20-30-22-28(24(3)4)26-17-11-8-12-18-26;;;;;;/h6-19,24,29-30H,20-23H2,1-5H3;8-13,16-19,24,27-28H,6-7,14-15,20-23H2,1-5H3;7-12,15-18,23-24,27-28H,19-22H2,1-4H3;6*1H2/t29-,30+;27-,28+;27-,28?;;;;;;/m000....../s1
InChIKeyKYBQHIWIFVLWBH-QWTDRGRMSA-N
MW1476.40 g/mol
LogP22.42
Rot. Bonds35

About [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane

[(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane (PubChem CID 159274062) has the molecular formula C88H130O6S6 and a molecular weight of 1476.40 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane
PubChem CID159274062
Molecular FormulaC88H130O6S6
Molecular Weight1476.40 g/mol
Exact Mass1474.82
IUPAC Name[(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane
SMILESCC(C)C(COCC#CC#CCOC[C@H](c1ccccc1)C(C)C)c1ccccc1.CC(C)[C@H](COCCCCCCOC[C@H](c1ccccc1)C(C)(C)C)c1ccccc1.CC(C)[C@H](COCc1ccc(COC[C@H](c2ccccc2)C(C)(C)C)cc1)c1ccccc1.S.S.S.S.S.S
InChIInChI=1S/C31H40O2.C29H44O2.C28H34O2.6H2S/c1-24(2)29(27-12-8-6-9-13-27)22-32-20-25-16-18-26(19-17-25)21-33-23-30(31(3,4)5)28-14-10-7-11-15-28;1-24(2)27(25-16-10-8-11-17-25)22-30-20-14-6-7-15-21-31-23-28(29(3,4)5)26-18-12-9-13-19-26;1-23(2)27(25-15-9-7-10-16-25)21-29-19-13-5-6-14-20-30-22-28(24(3)4)26-17-11-8-12-18-26;;;;;;/h6-19,24,29-30H,20-23H2,1-5H3;8-13,16-19,24,27-28H,6-7,14-15,20-23H2,1-5H3;7-12,15-18,23-24,27-28H,19-22H2,1-4H3;6*1H2/t29-,30+;27-,28+;27-,28?;;;;;;/m000....../s1
InChIKeyKYBQHIWIFVLWBH-QWTDRGRMSA-N
XLogP22.42
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001476.40
LogP ≤ 522.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[4-[(2S)-3,3-dimethyl-2-phenylbutoxy]butoxy]-3,3-dimethylbutan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;sulfane
CID 159864893
[(2S)-3,4-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]pentan-2-yl]benzene
CID 167001988
(1-ethoxy-3-methylbutan-2-yl)benzene
CID 67083909
(1-methoxy-3-methylbutan-2-yl)benzene
CID 20593836
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
[3-oct-7-ynoxy-2-[16-(1-oct-7-ynoxy-3-phenylmethoxypropan-2-yl)oxyhexadeca-7,9-diynoxy]propoxy]methylbenzene
CID 11967202
1-cyclohexyl-3-(3-methyl-1-phenylmethoxybutan-2-yl)benzene
CID 170756069
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(3R,11R)-3,11-dimethyl-29-phenylmethoxynonacos-14-yn-2-ol
CID 134931334
1-octoxypropan-2-ylbenzene
CID 77473849
[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
CID 126586651
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane?
The IUPAC name of [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane (CID 159274062) is [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane?
The canonical SMILES for [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane is CC(C)C(COCC#CC#CCOC[C@H](c1ccccc1)C(C)C)c1ccccc1.CC(C)[C@H](COCCCCCCOC[C@H](c1ccccc1)C(C)(C)C)c1ccccc1.CC(C)[C@H](COCc1ccc(COC[C@H](c2ccccc2)C(C)(C)C)cc1)c1ccccc1.S.S.S.S.S.S.
What is the InChIKey of [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane?
The InChIKey is KYBQHIWIFVLWBH-QWTDRGRMSA-N. The full InChI is InChI=1S/C31H40O2.C29H44O2.C28H34O2.6H2S/c1-24(2)29(27-12-8-6-9-13-27)22-32-20-25-16-18-26(19-17-25)21-33-23-30(31(3,4)5)28-14-10-7-11-15-28;1-24(2)27(25-16-10-8-11-17-25)22-30-20-14-6-7-15-21-31-23-28(29(3,4)5)26-18-12-9-13-19-26;1-23(2)27(25-15-9-7-10-16-25)21-29-19-13-5-6-14-20-30-22-28(24(3)4)26-17-11-8-12-18-26;;;;;;/h6-19,24,29-30H,20-23H2,1-5H3;8-13,16-19,24,27-28H,6-7,14-15,20-23H2,1-5H3;7-12,15-18,23-24,27-28H,19-22H2,1-4H3;6*1H2/t29-,30+;27-,28+;27-,28?;;;;;;/m000....../s1.
What are the key properties of [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane?
[(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane has a molecular weight of 1476.40 g/mol, XLogP of 22.42, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-[6-[(2S)-3-methyl-2-phenylbutoxy]hexoxy]butan-2-yl]benzene;1-[[(2S)-3,3-dimethyl-2-phenylbutoxy]methyl]-4-[[(2S)-3-methyl-2-phenylbutoxy]methyl]benzene;[(2S)-3-methyl-1-[6-(3-methyl-2-phenylbutoxy)hexa-2,4-diynoxy]butan-2-yl]benzene;sulfane is sourced from PubChem (CID 159274062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).