4-methyl-2-prop-1-en-2-ylsulfanylaniline

C10H13NS — CID 142274466

IUPAC4-methyl-2-prop-1-en-2-ylsulfanylaniline
SMILESC=C(C)Sc1cc(C)ccc1N
InChIInChI=1S/C10H13NS/c1-7(2)12-10-6-8(3)4-5-9(10)11/h4-6H,1,11H2,2-3H3
InChIKeyISEAWMQNCSZGDZ-UHFFFAOYSA-N
MW179.29 g/mol
LogP3.20
Rot. Bonds2

About 4-methyl-2-prop-1-en-2-ylsulfanylaniline

4-methyl-2-prop-1-en-2-ylsulfanylaniline (PubChem CID 142274466) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 4-methyl-2-prop-1-en-2-ylsulfanylaniline.

Molecular Properties

Compound Name4-methyl-2-prop-1-en-2-ylsulfanylaniline
PubChem CID142274466
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name4-methyl-2-prop-1-en-2-ylsulfanylaniline
SMILESC=C(C)Sc1cc(C)ccc1N
InChIInChI=1S/C10H13NS/c1-7(2)12-10-6-8(3)4-5-9(10)11/h4-6H,1,11H2,2-3H3
InChIKeyISEAWMQNCSZGDZ-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.20
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-(Methylthio)aniline
CID 76337
2-(Isopropylthio)aniline
CID 13852720
2-(Benzylthio)aniline
CID 80616
2-Amino-5-methylbenzene-1-thiol
CID 323260
p-Toluidine, alpha-(phenylthio)-
CID 96784
Benzenamine, 2-((4-methylphenyl)thio)-
CID 140075
[(4-Amino-3-ethylphenyl)sulfanyl]formonitrile
CID 2410351
Benzenamine, 4-(((4-methylphenyl)thio)methyl)-
CID 96779
4-(M-Tolylthio)aniline
CID 459375
3-Amino-4-(methylthio)benzotrifluoride
CID 606105
2-(Ethylthio)aniline
CID 10149009
2-Methyl-4-(phenylthio)benzenamine
CID 10536649

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-1-en-2-ylsulfanylaniline?
The IUPAC name of 4-methyl-2-prop-1-en-2-ylsulfanylaniline (CID 142274466) is 4-methyl-2-prop-1-en-2-ylsulfanylaniline.
What is the SMILES notation for 4-methyl-2-prop-1-en-2-ylsulfanylaniline?
The canonical SMILES for 4-methyl-2-prop-1-en-2-ylsulfanylaniline is C=C(C)Sc1cc(C)ccc1N.
What is the InChIKey of 4-methyl-2-prop-1-en-2-ylsulfanylaniline?
The InChIKey is ISEAWMQNCSZGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-7(2)12-10-6-8(3)4-5-9(10)11/h4-6H,1,11H2,2-3H3.
What are the key properties of 4-methyl-2-prop-1-en-2-ylsulfanylaniline?
4-methyl-2-prop-1-en-2-ylsulfanylaniline has a molecular weight of 179.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-1-en-2-ylsulfanylaniline is sourced from PubChem (CID 142274466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).