2-(Propylthio)aniline

C9H13NS — CID 10442071

IUPAC2-propylsulfanylaniline
SMILESCCCSC1=CC=CC=C1N
InChIInChI=1S/C9H13NS/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3
InChIKeyYFHQJDQHIXKPOS-UHFFFAOYSA-N
MW167.27 g/mol
LogP2.60
Rot. Bonds3

About 2-(Propylthio)aniline

2-(Propylthio)aniline (PubChem CID 10442071) has the molecular formula C9H13NS and a molecular weight of 167.27 g/mol. Its IUPAC name is 2-propylsulfanylaniline.

Molecular Properties

Compound Name2-(Propylthio)aniline
PubChem CID10442071
Molecular FormulaC9H13NS
Molecular Weight167.27 g/mol
Exact Mass167.08
IUPAC Name2-propylsulfanylaniline
SMILESCCCSC1=CC=CC=C1N
InChIInChI=1S/C9H13NS/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3
InChIKeyYFHQJDQHIXKPOS-UHFFFAOYSA-N
XLogP2.60
TPSA51.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity106

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Thiodianiline
CID 8765
2-Aminothiophenol
CID 8713
4-(Methylthio)aniline
CID 66038
1,2-Bis(2-aminophenylthio)ethane
CID 92343
Benzenamine, 2-(phenylsulfonyl)-
CID 77956
Benzenamine, 3-(methylthio)-
CID 15693
2-(Phenylthio)aniline
CID 365393
[(4-Aminophenyl)sulfanyl]formonitrile
CID 76336
2-(Methylthio)aniline
CID 76337
2-(Isopropylthio)aniline
CID 13852720
2-(Benzylthio)aniline
CID 80616
4-(Phenylthio)aniline
CID 96081

Frequently Asked Questions

What is the IUPAC name of 2-(Propylthio)aniline?
The IUPAC name of 2-(Propylthio)aniline (CID 10442071) is 2-propylsulfanylaniline.
What is the SMILES notation for 2-(Propylthio)aniline?
The canonical SMILES for 2-(Propylthio)aniline is CCCSC1=CC=CC=C1N.
What is the InChIKey of 2-(Propylthio)aniline?
The InChIKey is YFHQJDQHIXKPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3.
What are the key properties of 2-(Propylthio)aniline?
2-(Propylthio)aniline has a molecular weight of 167.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Propylthio)aniline is sourced from PubChem (CID 10442071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).