4-methyl-2-(methylsulfanylmethyl)benzenethiol

C9H12S2 — CID 12720883

IUPAC4-methyl-2-(methylsulfanylmethyl)benzenethiol
SMILESCSCc1cc(C)ccc1S
InChIInChI=1S/C9H12S2/c1-7-3-4-9(10)8(5-7)6-11-2/h3-5,10H,6H2,1-2H3
InChIKeyODSUNZNHYIHVPQ-UHFFFAOYSA-N
MW184.33 g/mol
LogP3.15
Rot. Bonds2

About 4-methyl-2-(methylsulfanylmethyl)benzenethiol

4-methyl-2-(methylsulfanylmethyl)benzenethiol (PubChem CID 12720883) has the molecular formula C9H12S2 and a molecular weight of 184.33 g/mol. Its IUPAC name is 4-methyl-2-(methylsulfanylmethyl)benzenethiol.

Molecular Properties

Compound Name4-methyl-2-(methylsulfanylmethyl)benzenethiol
PubChem CID12720883
Molecular FormulaC9H12S2
Molecular Weight184.33 g/mol
Exact Mass184.04
IUPAC Name4-methyl-2-(methylsulfanylmethyl)benzenethiol
SMILESCSCc1cc(C)ccc1S
InChIInChI=1S/C9H12S2/c1-7-3-4-9(10)8(5-7)6-11-2/h3-5,10H,6H2,1-2H3
InChIKeyODSUNZNHYIHVPQ-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethyl-2-(methylsulfanylmethyl)benzene
CID 11768926
4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate
CID 157409414
benzene;4-methylbenzene-1,2-dithiol
CID 174679566
2-ethyl-5-methylbenzenethiol
CID 91873863
[4-methyl-2-(sulfanylmethyl)phenyl]methanethiol
CID 89270065
2-bromo-4-methylbenzenethiol
CID 15077053
CID 155629584
CID 155629584
ethane;2-ethyl-4-methyl-1-methylsulfanylbenzene
CID 145419397
1,4-dimethyl-2-[2-(methylsulfanylmethyl)prop-2-enyl]benzene
CID 146249408
6-methyl-2-(methylsulfanylmethyl)-1-benzothiophene
CID 117185899
4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
1,2-diethyl-4-methylbenzene;methane
CID 174446118

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(methylsulfanylmethyl)benzenethiol?
The IUPAC name of 4-methyl-2-(methylsulfanylmethyl)benzenethiol (CID 12720883) is 4-methyl-2-(methylsulfanylmethyl)benzenethiol.
What is the SMILES notation for 4-methyl-2-(methylsulfanylmethyl)benzenethiol?
The canonical SMILES for 4-methyl-2-(methylsulfanylmethyl)benzenethiol is CSCc1cc(C)ccc1S.
What is the InChIKey of 4-methyl-2-(methylsulfanylmethyl)benzenethiol?
The InChIKey is ODSUNZNHYIHVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S2/c1-7-3-4-9(10)8(5-7)6-11-2/h3-5,10H,6H2,1-2H3.
What are the key properties of 4-methyl-2-(methylsulfanylmethyl)benzenethiol?
4-methyl-2-(methylsulfanylmethyl)benzenethiol has a molecular weight of 184.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(methylsulfanylmethyl)benzenethiol is sourced from PubChem (CID 12720883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).