[4-(aminomethyl)-2-methylphenyl]methanethiol

C9H13NS — CID 145486508

IUPAC[4-(aminomethyl)-2-methylphenyl]methanethiol
SMILESCc1cc(CN)ccc1CS
InChIInChI=1S/C9H13NS/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4,11H,5-6,10H2,1H3
InChIKeyPQOMGIQJWNXJGG-UHFFFAOYSA-N
MW167.28 g/mol
LogP1.88
Rot. Bonds2

About [4-(aminomethyl)-2-methylphenyl]methanethiol

[4-(aminomethyl)-2-methylphenyl]methanethiol (PubChem CID 145486508) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is [4-(aminomethyl)-2-methylphenyl]methanethiol.

Molecular Properties

Compound Name[4-(aminomethyl)-2-methylphenyl]methanethiol
PubChem CID145486508
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name[4-(aminomethyl)-2-methylphenyl]methanethiol
SMILESCc1cc(CN)ccc1CS
InChIInChI=1S/C9H13NS/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4,11H,5-6,10H2,1H3
InChIKeyPQOMGIQJWNXJGG-UHFFFAOYSA-N
XLogP1.88
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 51.88
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-(methoxymethyl)-3-methylphenyl]methanamine
CID 88997132
[3-methyl-4-(nitrosomethyl)phenyl]methanamine
CID 142082936
(4-amino-2-methylphenyl)methanethiol
CID 117219903
[3-methyl-4-(2-methylidenebutyl)phenyl]methanamine
CID 143341982
4-(aminomethyl)-2-methylaniline
CID 18727732
[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 114478531
[3-methyl-4-(3-methylbutan-2-yloxymethyl)phenyl]methanamine
CID 114479420
[4-[(2,6-dimethylphenoxy)methyl]-3-methylphenyl]methanamine
CID 114479266
(2-methyl-4-propylphenyl)methanamine
CID 86664509
[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
CID 114790763
[4-[[(4-ethylphenyl)methyl-methylamino]methyl]-3-methylphenyl]methanamine
CID 114478620
[3-methyl-4-(2,4,5-trimethylphenyl)phenyl]methanamine
CID 66479645

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-methylphenyl]methanethiol?
The IUPAC name of [4-(aminomethyl)-2-methylphenyl]methanethiol (CID 145486508) is [4-(aminomethyl)-2-methylphenyl]methanethiol.
What is the SMILES notation for [4-(aminomethyl)-2-methylphenyl]methanethiol?
The canonical SMILES for [4-(aminomethyl)-2-methylphenyl]methanethiol is Cc1cc(CN)ccc1CS.
What is the InChIKey of [4-(aminomethyl)-2-methylphenyl]methanethiol?
The InChIKey is PQOMGIQJWNXJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4,11H,5-6,10H2,1H3.
What are the key properties of [4-(aminomethyl)-2-methylphenyl]methanethiol?
[4-(aminomethyl)-2-methylphenyl]methanethiol has a molecular weight of 167.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-methylphenyl]methanethiol is sourced from PubChem (CID 145486508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).