(4-amino-3-methylsulfanylphenyl)methanethiol

C8H11NS2 — CID 116998535

IUPAC(4-amino-3-methylsulfanylphenyl)methanethiol
SMILESCSc1cc(CS)ccc1N
InChIInChI=1S/C8H11NS2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4,10H,5,9H2,1H3
InChIKeyNFCPRCSRFLKJSO-UHFFFAOYSA-N
MW185.32 g/mol
LogP2.42
Rot. Bonds2

About (4-amino-3-methylsulfanylphenyl)methanethiol

(4-amino-3-methylsulfanylphenyl)methanethiol (PubChem CID 116998535) has the molecular formula C8H11NS2 and a molecular weight of 185.32 g/mol. Its IUPAC name is (4-amino-3-methylsulfanylphenyl)methanethiol.

Molecular Properties

Compound Name(4-amino-3-methylsulfanylphenyl)methanethiol
PubChem CID116998535
Molecular FormulaC8H11NS2
Molecular Weight185.32 g/mol
Exact Mass185.03
IUPAC Name(4-amino-3-methylsulfanylphenyl)methanethiol
SMILESCSc1cc(CS)ccc1N
InChIInChI=1S/C8H11NS2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4,10H,5,9H2,1H3
InChIKeyNFCPRCSRFLKJSO-UHFFFAOYSA-N
XLogP2.42
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminobutyl)-2-methylsulfanylaniline
CID 116998491
4-(4-amino-3-methylbutyl)-2-methylsulfanylaniline
CID 116998753
4-(4-amino-3-methylsulfanylphenyl)-2-methylsulfanylaniline
CID 21327477
2-[3,4-bis(methylsulfanyl)phenyl]ethanethiol
CID 87792437
[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanethiol
CID 89093308
2-methylsulfanyl-4-propan-2-ylaniline
CID 18427733
4-chloro-2-methylsulfanylaniline;hydrochloride
CID 122360132
(4-methylsulfanylphenyl)methanethiol
CID 14625012
1-(4-amino-3-methylsulfanylphenyl)ethanone
CID 116998547
4-cyclopropyl-2-methylsulfanylaniline
CID 134439022
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
2-(aminomethylsulfanyl)-4-propylaniline
CID 143324152

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylsulfanylphenyl)methanethiol?
The IUPAC name of (4-amino-3-methylsulfanylphenyl)methanethiol (CID 116998535) is (4-amino-3-methylsulfanylphenyl)methanethiol.
What is the SMILES notation for (4-amino-3-methylsulfanylphenyl)methanethiol?
The canonical SMILES for (4-amino-3-methylsulfanylphenyl)methanethiol is CSc1cc(CS)ccc1N.
What is the InChIKey of (4-amino-3-methylsulfanylphenyl)methanethiol?
The InChIKey is NFCPRCSRFLKJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4,10H,5,9H2,1H3.
What are the key properties of (4-amino-3-methylsulfanylphenyl)methanethiol?
(4-amino-3-methylsulfanylphenyl)methanethiol has a molecular weight of 185.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylsulfanylphenyl)methanethiol is sourced from PubChem (CID 116998535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).