(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine

C12H17NO2S — CID 117351511

IUPAC(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine
SMILESCOc1ccc(/C=C/CN)c(SC)c1OC
InChIInChI=1S/C12H17NO2S/c1-14-10-7-6-9(5-4-8-13)12(16-3)11(10)15-2/h4-7H,8,13H2,1-3H3/b5-4+
InChIKeyCWRDYRCBWJLQHU-SNAWJCMRSA-N
MW239.34 g/mol
LogP2.40
Rot. Bonds5

About (E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine

(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine (PubChem CID 117351511) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine
PubChem CID117351511
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine
SMILESCOc1ccc(/C=C/CN)c(SC)c1OC
InChIInChI=1S/C12H17NO2S/c1-14-10-7-6-9(5-4-8-13)12(16-3)11(10)15-2/h4-7H,8,13H2,1-3H3/b5-4+
InChIKeyCWRDYRCBWJLQHU-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-bromo-2,4-dimethoxyphenyl)prop-2-en-1-amine
CID 117432746
(E)-3-(4-fluoro-2-methoxy-3-methylphenyl)prop-2-en-1-amine
CID 117285356
(E)-3-(4-chloro-3-fluoro-2-methoxyphenyl)prop-2-en-1-amine
CID 117307315
(E)-3-(2,5-dimethoxy-3-methylsulfanylphenyl)prop-2-en-1-amine
CID 117351505
1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene
CID 15692127
3-(3,4-dimethoxy-2-methylsulfanylphenyl)propanal
CID 117353644
(E)-3-(3-methoxy-4-methyl-2-propan-2-ylphenyl)prop-2-en-1-amine
CID 117313206
(E)-3-[2-methoxy-4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333674
3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169464681
(E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-ol
CID 163198757
2-chloro-1-(3-chloroprop-1-enyl)-3,4-dimethoxybenzene
CID 79335637
(E)-3-(2-cyclobutyloxy-3-methoxyphenyl)prop-2-en-1-amine
CID 117338371

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine (CID 117351511) is (E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine is COc1ccc(/C=C/CN)c(SC)c1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine?
The InChIKey is CWRDYRCBWJLQHU-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-14-10-7-6-9(5-4-8-13)12(16-3)11(10)15-2/h4-7H,8,13H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine?
(E)-3-(3,4-dimethoxy-2-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-(3,4-dimethoxy-2-methylsulfanylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117351511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).