3-methyl-5-propylsulfanylaniline

C10H15NS — CID 112648741

IUPAC3-methyl-5-propylsulfanylaniline
SMILESCCCSc1cc(C)cc(N)c1
InChIInChI=1S/C10H15NS/c1-3-4-12-10-6-8(2)5-9(11)7-10/h5-7H,3-4,11H2,1-2H3
InChIKeyVBYOYNUFNYTQRM-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.08
Rot. Bonds3

About 3-methyl-5-propylsulfanylaniline

3-methyl-5-propylsulfanylaniline (PubChem CID 112648741) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 3-methyl-5-propylsulfanylaniline.

Molecular Properties

Compound Name3-methyl-5-propylsulfanylaniline
PubChem CID112648741
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name3-methyl-5-propylsulfanylaniline
SMILESCCCSc1cc(C)cc(N)c1
InChIInChI=1S/C10H15NS/c1-3-4-12-10-6-8(2)5-9(11)7-10/h5-7H,3-4,11H2,1-2H3
InChIKeyVBYOYNUFNYTQRM-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.08
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

2-(Benzylthio)aniline
CID 80616
p-Toluidine, alpha-(phenylthio)-
CID 96784
Benzenamine, 4-(((4-methylphenyl)thio)methyl)-
CID 96779
4-(M-Tolylthio)aniline
CID 459375
2,3-Dihydro-1-benzothiophen-6-amine
CID 12536636
2-Methyl-4-(phenylthio)benzenamine
CID 10536649
Benzenamine, 3-(ethylthio)-
CID 74510
4-(Benzylsulfanyl)aniline
CID 5084145
4-(Cyclohexylsulfanyl)-2-methylaniline
CID 47002735
4-Amino-3-methylphenyl thiocyanate
CID 4644030
4-(Butan-2-ylsulfanyl)-2-(trifluoromethyl)aniline
CID 43188415
2-Methyl-4-(methylsulfanyl)aniline
CID 14361990

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propylsulfanylaniline?
The IUPAC name of 3-methyl-5-propylsulfanylaniline (CID 112648741) is 3-methyl-5-propylsulfanylaniline.
What is the SMILES notation for 3-methyl-5-propylsulfanylaniline?
The canonical SMILES for 3-methyl-5-propylsulfanylaniline is CCCSc1cc(C)cc(N)c1.
What is the InChIKey of 3-methyl-5-propylsulfanylaniline?
The InChIKey is VBYOYNUFNYTQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-3-4-12-10-6-8(2)5-9(11)7-10/h5-7H,3-4,11H2,1-2H3.
What are the key properties of 3-methyl-5-propylsulfanylaniline?
3-methyl-5-propylsulfanylaniline has a molecular weight of 181.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propylsulfanylaniline is sourced from PubChem (CID 112648741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).