3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine

C12H19NOS — CID 117032659

IUPAC3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine
SMILESCOc1ccc(C)cc1SC(C)CCN
InChIInChI=1S/C12H19NOS/c1-9-4-5-11(14-3)12(8-9)15-10(2)6-7-13/h4-5,8,10H,6-7,13H2,1-3H3
InChIKeyHSOGIBZPTSBVGR-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.83
Rot. Bonds5

About 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine

3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine (PubChem CID 117032659) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine
PubChem CID117032659
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine
SMILESCOc1ccc(C)cc1SC(C)CCN
InChIInChI=1S/C12H19NOS/c1-9-4-5-11(14-3)12(8-9)15-10(2)6-7-13/h4-5,8,10H,6-7,13H2,1-3H3
InChIKeyHSOGIBZPTSBVGR-UHFFFAOYSA-N
XLogP2.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxyphenyl)sulfanylbutan-1-amine
CID 61291883
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine
CID 66228621
S-(2-methoxy-5-methylphenyl)thiohydroxylamine
CID 117033753
(2-methoxy-5-methylphenyl) thiohypochlorite
CID 117036074
2-(disulfanyl)-1-methoxy-4-methylbenzene
CID 117033813
3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine
CID 117032656
[4-(2-methoxy-5-methylphenyl)sulfanylphenyl]methanamine
CID 117033206
3-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040436
4,4,4-trifluoro-3-(2-methoxy-4-methylphenoxy)butan-1-amine
CID 43753296
S-(2-methoxy-5-methylphenyl) methanethioate
CID 117033659
4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid
CID 104681023
4-amino-1-(2-methoxy-5-methylphenyl)pentan-3-ol
CID 83933089

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine (CID 117032659) is 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine is COc1ccc(C)cc1SC(C)CCN.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine?
The InChIKey is HSOGIBZPTSBVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9-4-5-11(14-3)12(8-9)15-10(2)6-7-13/h4-5,8,10H,6-7,13H2,1-3H3.
What are the key properties of 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine?
3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine has a molecular weight of 225.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine is sourced from PubChem (CID 117032659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).