(E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine

C12H17NO2S — CID 117351505

IUPAC(E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)c(OC)c(SC)c1
InChIInChI=1S/C12H17NO2S/c1-14-10-7-9(5-4-6-13)12(15-2)11(8-10)16-3/h4-5,7-8H,6,13H2,1-3H3/b5-4+
InChIKeyQQDAOCWXLYCYBS-SNAWJCMRSA-N
MW239.34 g/mol
LogP2.40
Rot. Bonds5

About (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine

(E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine (PubChem CID 117351505) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine
PubChem CID117351505
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine
SMILESCOc1cc(/C=C/CN)c(OC)c(SC)c1
InChIInChI=1S/C12H17NO2S/c1-14-10-7-9(5-4-6-13)12(15-2)11(8-10)16-3/h4-5,7-8H,6,13H2,1-3H3/b5-4+
InChIKeyQQDAOCWXLYCYBS-SNAWJCMRSA-N
XLogP2.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(3-chloro-5-methoxy-2-methylphenyl)prop-2-en-1-amine
CID 117302321
(E)-3-(3-fluoro-2-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285354
(E)-3-[5-(difluoromethyl)-3-fluoro-2-methoxyphenyl]prop-2-en-1-amine
CID 117333667
2-(3-aminoprop-1-enyl)-4-methoxyaniline
CID 169463650
(E)-3-(2,5-difluoro-4-methylsulfanylphenyl)prop-2-en-1-amine
CID 117306899
(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine
CID 117351511
(E)-3-(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117331527
(E)-3-(5-bromo-2,4-dimethoxy-3-methylphenyl)prop-2-en-1-amine
CID 117460762
(E)-3-(2-methylsulfanylphenyl)prop-2-en-1-amine
CID 117278212
(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-en-1-amine
CID 117282507
(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine
CID 117350900
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-en-1-amine
CID 117443203

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine (CID 117351505) is (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine is COc1cc(/C=C/CN)c(OC)c(SC)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine?
The InChIKey is QQDAOCWXLYCYBS-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-14-10-7-9(5-4-6-13)12(15-2)11(8-10)16-3/h4-5,7-8H,6,13H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine?
(E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine has a molecular weight of 239.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117351505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).