2-(4-methylanilino)ethanethiol

C9H13NS — CID 13460852

IUPAC2-(4-methylanilino)ethanethiol
SMILESCc1ccc(NCCS)cc1
InChIInChI=1S/C9H13NS/c1-8-2-4-9(5-3-8)10-6-7-11/h2-5,10-11H,6-7H2,1H3
InChIKeyXBVHZBBSMUUACI-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.34
Rot. Bonds3

About 2-(4-methylanilino)ethanethiol

2-(4-methylanilino)ethanethiol (PubChem CID 13460852) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-(4-methylanilino)ethanethiol.

Molecular Properties

Compound Name2-(4-methylanilino)ethanethiol
PubChem CID13460852
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-(4-methylanilino)ethanethiol
SMILESCc1ccc(NCCS)cc1
InChIInChI=1S/C9H13NS/c1-8-2-4-9(5-3-8)10-6-7-11/h2-5,10-11H,6-7H2,1H3
InChIKeyXBVHZBBSMUUACI-UHFFFAOYSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.34
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

2-(4-propylanilino)ethanethiol
CID 115223632
2-[4-(diethylamino)anilino]ethanethiol
CID 83962996
4-methyl-N-octylaniline
CID 11816856
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
4-methyl-N-[[4-[(4-methylanilino)methyl]phenyl]methyl]aniline
CID 3313778
N-(2,2-dimethylpropyl)-4-methylaniline
CID 20674504
2-[(4-methylphenyl)methylamino]ethanethiol
CID 14306202
(2S)-1-(4-methylanilino)propan-2-ol
CID 39236030
N-(3-ethoxypropyl)-4-methylaniline
CID 65176643
N-[2-(2-ethoxyethoxy)ethyl]-4-methylaniline
CID 23009145
CID 177436983
CID 177436983
5-(4-methylanilino)pentanal
CID 89217806

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)ethanethiol?
The IUPAC name of 2-(4-methylanilino)ethanethiol (CID 13460852) is 2-(4-methylanilino)ethanethiol.
What is the SMILES notation for 2-(4-methylanilino)ethanethiol?
The canonical SMILES for 2-(4-methylanilino)ethanethiol is Cc1ccc(NCCS)cc1.
What is the InChIKey of 2-(4-methylanilino)ethanethiol?
The InChIKey is XBVHZBBSMUUACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-8-2-4-9(5-3-8)10-6-7-11/h2-5,10-11H,6-7H2,1H3.
What are the key properties of 2-(4-methylanilino)ethanethiol?
2-(4-methylanilino)ethanethiol has a molecular weight of 167.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)ethanethiol is sourced from PubChem (CID 13460852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).