2-(2,4-dimethyldodecyl)benzenethiol

C20H34S — CID 175261112

IUPAC2-(2,4-dimethyldodecyl)benzenethiol
SMILESCCCCCCCCC(C)CC(C)Cc1ccccc1S
InChIInChI=1S/C20H34S/c1-4-5-6-7-8-9-12-17(2)15-18(3)16-19-13-10-11-14-20(19)21/h10-11,13-14,17-18,21H,4-9,12,15-16H2,1-3H3
InChIKeyGQACCNFFGXNURQ-UHFFFAOYSA-N
MW306.56 g/mol
LogP6.93
Rot. Bonds11

About 2-(2,4-dimethyldodecyl)benzenethiol

2-(2,4-dimethyldodecyl)benzenethiol (PubChem CID 175261112) has the molecular formula C20H34S and a molecular weight of 306.56 g/mol. Its IUPAC name is 2-(2,4-dimethyldodecyl)benzenethiol.

Molecular Properties

Compound Name2-(2,4-dimethyldodecyl)benzenethiol
PubChem CID175261112
Molecular FormulaC20H34S
Molecular Weight306.56 g/mol
Exact Mass306.24
IUPAC Name2-(2,4-dimethyldodecyl)benzenethiol
SMILESCCCCCCCCC(C)CC(C)Cc1ccccc1S
InChIInChI=1S/C20H34S/c1-4-5-6-7-8-9-12-17(2)15-18(3)16-19-13-10-11-14-20(19)21/h10-11,13-14,17-18,21H,4-9,12,15-16H2,1-3H3
InChIKeyGQACCNFFGXNURQ-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyltetradecyl)phenol
CID 154276736
1-(2-methylhexadecyl)naphthalene
CID 139758361
2-(2-hexyl-5-propylundecyl)benzenethiol
CID 173386927
6,8-dimethylhexadecane
CID 91185725
2-(2-methylhexyl)phenol
CID 70468814
(3-methyl-1-phenyldodecyl)benzene
CID 91396098
2-butylbenzenethiol;trihydrofluoride
CID 173024842
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
(4R,6S)-4,6-dimethyldodecane
CID 162976966
15,19,21-trimethylheptatriacontane
CID 20837834
5,15,17-trimethylpentatriacontane
CID 172565406
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyldodecyl)benzenethiol?
The IUPAC name of 2-(2,4-dimethyldodecyl)benzenethiol (CID 175261112) is 2-(2,4-dimethyldodecyl)benzenethiol.
What is the SMILES notation for 2-(2,4-dimethyldodecyl)benzenethiol?
The canonical SMILES for 2-(2,4-dimethyldodecyl)benzenethiol is CCCCCCCCC(C)CC(C)Cc1ccccc1S.
What is the InChIKey of 2-(2,4-dimethyldodecyl)benzenethiol?
The InChIKey is GQACCNFFGXNURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34S/c1-4-5-6-7-8-9-12-17(2)15-18(3)16-19-13-10-11-14-20(19)21/h10-11,13-14,17-18,21H,4-9,12,15-16H2,1-3H3.
What are the key properties of 2-(2,4-dimethyldodecyl)benzenethiol?
2-(2,4-dimethyldodecyl)benzenethiol has a molecular weight of 306.56 g/mol, XLogP of 6.93, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyldodecyl)benzenethiol is sourced from PubChem (CID 175261112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).