4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane

C24H36S — CID 144561406

IUPAC4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane
SMILESCC.CCC(c1cccc(CCCc2ccc(S)cc2)c1)C(C)(C)C
InChIInChI=1S/C22H30S.C2H6/c1-5-21(22(2,3)4)19-11-7-10-18(16-19)9-6-8-17-12-14-20(23)15-13-17;1-2/h7,10-16,21,23H,5-6,8-9H2,1-4H3;1-2H3
InChIKeyMRLULUKPQGXVLN-UHFFFAOYSA-N
MW356.62 g/mol
LogP7.72
Rot. Bonds6

About 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane

4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane (PubChem CID 144561406) has the molecular formula C24H36S and a molecular weight of 356.62 g/mol. Its IUPAC name is 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane.

Molecular Properties

Compound Name4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane
PubChem CID144561406
Molecular FormulaC24H36S
Molecular Weight356.62 g/mol
Exact Mass356.25
IUPAC Name4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane
SMILESCC.CCC(c1cccc(CCCc2ccc(S)cc2)c1)C(C)(C)C
InChIInChI=1S/C22H30S.C2H6/c1-5-21(22(2,3)4)19-11-7-10-18(16-19)9-6-8-17-12-14-20(23)15-13-17;1-2/h7,10-16,21,23H,5-6,8-9H2,1-4H3;1-2H3
InChIKeyMRLULUKPQGXVLN-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-[3-(4-butan-2-ylphenyl)propyl]benzene
CID 123964762
1-(2,2-dimethylhexan-3-yl)-3-ethylbenzene
CID 59692082
3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate
CID 143398693
1-butan-2-yl-4-[3-(3-methylphenyl)propyl]benzene
CID 123139231
1-(3-bromopropyl)-3-propylbenzene
CID 116545899
4-butylbenzenethiol;4-propan-2-ylbenzenethiol
CID 162129320
2-methoxy-1-(3-propylphenyl)butan-1-ol
CID 116710935
[3-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanol
CID 126723379
2-(3-propylphenyl)butanoic acid
CID 116545486
1-(3-methylpentyl)-3-propan-2-ylbenzene
CID 168942891
1,3-bis(2-phenylethyl)benzene;1,4-bis(2-phenylethyl)benzene;1,3-bis(3-phenylpropyl)benzene;1,4-bis(3-phenylpropyl)benzene
CID 161066607
1,3-bis(3-bromopropyl)benzene;ethane
CID 155596477

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane?
The IUPAC name of 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane (CID 144561406) is 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane.
What is the SMILES notation for 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane?
The canonical SMILES for 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane is CC.CCC(c1cccc(CCCc2ccc(S)cc2)c1)C(C)(C)C.
What is the InChIKey of 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane?
The InChIKey is MRLULUKPQGXVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S.C2H6/c1-5-21(22(2,3)4)19-11-7-10-18(16-19)9-6-8-17-12-14-20(23)15-13-17;1-2/h7,10-16,21,23H,5-6,8-9H2,1-4H3;1-2H3.
What are the key properties of 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane?
4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane has a molecular weight of 356.62 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,2-dimethylpentan-3-yl)phenyl]propyl]benzenethiol;ethane is sourced from PubChem (CID 144561406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).