[3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol

C10H14S2 — CID 10012981

IUPAC[3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol
SMILESCc1cc(CS)cc(C)c1CS
InChIInChI=1S/C10H14S2/c1-7-3-9(5-11)4-8(2)10(7)6-12/h3-4,11-12H,5-6H2,1-2H3
InChIKeyHMHJLUHJNCLQQS-UHFFFAOYSA-N
MW198.36 g/mol
LogP3.16
Rot. Bonds2

About [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol

[3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol (PubChem CID 10012981) has the molecular formula C10H14S2 and a molecular weight of 198.36 g/mol. Its IUPAC name is [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol
PubChem CID10012981
Molecular FormulaC10H14S2
Molecular Weight198.36 g/mol
Exact Mass198.05
IUPAC Name[3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol
SMILESCc1cc(CS)cc(C)c1CS
InChIInChI=1S/C10H14S2/c1-7-3-9(5-11)4-8(2)10(7)6-12/h3-4,11-12H,5-6H2,1-2H3
InChIKeyHMHJLUHJNCLQQS-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-2,6-dimethylphenyl)methanethiol
CID 178171119
1,4,6-trimethyl-3-(sulfanylmethyl)pyridin-2-one
CID 82526280
[2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol
CID 20502908
[3-methyl-5-(methylamino)phenyl]methanethiol
CID 143150012
[4-(aminomethyl)-2-methylphenyl]methanethiol
CID 145486508
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
N-[[2-methyl-4-(sulfanylmethyl)phenyl]methyl]formamide
CID 166478207
2-(chloromethyl)-1,3,5-trimethylbenzene;methane
CID 158287443
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
(2-bromo-6-methylphenyl)methanethiol
CID 58959751
[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
(2,3,4,5-tetramethylphenyl)methanethiol
CID 87824247

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol?
The IUPAC name of [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol (CID 10012981) is [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol.
What is the SMILES notation for [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol?
The canonical SMILES for [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol is Cc1cc(CS)cc(C)c1CS.
What is the InChIKey of [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol?
The InChIKey is HMHJLUHJNCLQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S2/c1-7-3-9(5-11)4-8(2)10(7)6-12/h3-4,11-12H,5-6H2,1-2H3.
What are the key properties of [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol?
[3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol has a molecular weight of 198.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(sulfanylmethyl)phenyl]methanethiol is sourced from PubChem (CID 10012981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).