[(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

C59H90O4S4 — CID 159864893

IUPAC[(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
SMILESCC(C)(C)[C@H](COCCCCOC[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
InChIInChI=1S/C31H40O2.C28H42O2.4H2S/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;1-27(2,3)25(23-15-9-7-10-16-23)21-29-19-13-14-20-30-22-26(28(4,5)6)24-17-11-8-12-18-24;;;;/h6-19,24,29-30H,20-23H2,1-5H3;7-12,15-18,25-26H,13-14,19-22H2,1-6H3;4*1H2/t29-,30+;25-,26-;;;;/m01..../s1
InChIKeyNRPMWVVVOZKYKN-KAADALGASA-N
MW991.63 g/mol
LogP15.90
Rot. Bonds22

About [(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

[(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 (PubChem CID 159864893) has the molecular formula C59H90O4S4 and a molecular weight of 991.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159864893
Molecular FormulaC59H90O4S4
Molecular Weight991.63 g/mol
Exact Mass990.57
IUPAC Name[(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
SMILESCC(C)(C)[C@H](COCCCCOC[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
InChIInChI=1S/C31H40O2.C28H42O2.4H2S/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;1-27(2,3)25(23-15-9-7-10-16-23)21-29-19-13-14-20-30-22-26(28(4,5)6)24-17-11-8-12-18-24;;;;/h6-19,24,29-30H,20-23H2,1-5H3;7-12,15-18,25-26H,13-14,19-22H2,1-6H3;4*1H2/t29-,30+;25-,26-;;;;/m01..../s1
InChIKeyNRPMWVVVOZKYKN-KAADALGASA-N
XLogP15.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.63
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
1-cyclohexyl-3-(3-methyl-1-phenylmethoxybutan-2-yl)benzene
CID 170756069
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
2-[(2-methylpropan-2-yl)oxy]propoxymethylbenzene
CID 122595271
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
1-(3-methyl-1-propan-2-yloxybutan-2-yl)-4-phenylmethoxybenzene
CID 58499092
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)[C@H](COCCCCOC[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.
What is the InChIKey of [(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?
The InChIKey is NRPMWVVVOZKYKN-KAADALGASA-N. The full InChI is InChI=1S/C31H40O2.C28H42O2.4H2S/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;1-27(2,3)25(23-15-9-7-10-16-23)21-29-19-13-14-20-30-22-26(28(4,5)6)24-17-11-8-12-18-24;;;;/h6-19,24,29-30H,20-23H2,1-5H3;7-12,15-18,25-26H,13-14,19-22H2,1-6H3;4*1H2/t29-,30+;25-,26-;;;;/m01..../s1.
What are the key properties of [(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?
[(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 has a molecular weight of 991.63 g/mol, XLogP of 15.90, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159864893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).