3-(3-methylsulfanylphenyl)prop-2-en-1-amine

C10H13NS — CID 169463170

IUPAC3-(3-methylsulfanylphenyl)prop-2-en-1-amine
SMILESCSc1cccc(C=CCN)c1
InChIInChI=1S/C10H13NS/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,7,11H2,1H3
InChIKeyDKIRNOVKKUMEOE-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.38
Rot. Bonds3

About 3-(3-methylsulfanylphenyl)prop-2-en-1-amine

3-(3-methylsulfanylphenyl)prop-2-en-1-amine (PubChem CID 169463170) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 3-(3-methylsulfanylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(3-methylsulfanylphenyl)prop-2-en-1-amine
PubChem CID169463170
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name3-(3-methylsulfanylphenyl)prop-2-en-1-amine
SMILESCSc1cccc(C=CCN)c1
InChIInChI=1S/C10H13NS/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,7,11H2,1H3
InChIKeyDKIRNOVKKUMEOE-UHFFFAOYSA-N
XLogP2.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylphenyl)prop-2-en-1-amine?
The IUPAC name of 3-(3-methylsulfanylphenyl)prop-2-en-1-amine (CID 169463170) is 3-(3-methylsulfanylphenyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(3-methylsulfanylphenyl)prop-2-en-1-amine?
The canonical SMILES for 3-(3-methylsulfanylphenyl)prop-2-en-1-amine is CSc1cccc(C=CCN)c1.
What is the InChIKey of 3-(3-methylsulfanylphenyl)prop-2-en-1-amine?
The InChIKey is DKIRNOVKKUMEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,7,11H2,1H3.
What are the key properties of 3-(3-methylsulfanylphenyl)prop-2-en-1-amine?
3-(3-methylsulfanylphenyl)prop-2-en-1-amine has a molecular weight of 179.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 169463170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).