1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine

C11H14ClNS — CID 79177310

IUPAC1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(N)CSc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNS/c1-8(2)11(13)7-14-10-5-3-9(12)4-6-10/h3-6,11H,1,7,13H2,2H3
InChIKeyOMQDAUHTYSYJER-UHFFFAOYSA-N
MW227.76 g/mol
LogP3.34
Rot. Bonds4

About 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine

1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine (PubChem CID 79177310) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine
PubChem CID79177310
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC Name1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(N)CSc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNS/c1-8(2)11(13)7-14-10-5-3-9(12)4-6-10/h3-6,11H,1,7,13H2,2H3
InChIKeyOMQDAUHTYSYJER-UHFFFAOYSA-N
XLogP3.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine
CID 79178847
1-(4-chlorophenyl)sulfanylbutan-2-ol
CID 22247728
1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine
CID 114475112
(2S)-2-amino-4-(4-chlorophenyl)sulfanylbutan-1-ol;hydrochloride
CID 70048695
1-(4-aminophenyl)-2-(4-chlorophenyl)sulfanylethanol
CID 62265413
2-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylcyclohexyl)ethanamine
CID 66144370
1-chloro-4-ethylsulfanylbenzene
CID 5324154
2-(4-chlorophenyl)sulfanyl-1-(2-fluoro-5-methylphenyl)ethanamine
CID 66143398
3-(4-chlorophenyl)sulfanyl-2-ethoxypropan-1-amine
CID 63069685
2-(4-chlorophenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 66144558
1-(4-chlorophenyl)sulfanyl-3-(4-methylphenyl)propan-2-ol
CID 66145326
1-(4-chlorophenyl)sulfanyl-3-(2,6-difluorophenyl)propan-2-amine
CID 114932224

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine (CID 79177310) is 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine is C=C(C)C(N)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine?
The InChIKey is OMQDAUHTYSYJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNS/c1-8(2)11(13)7-14-10-5-3-9(12)4-6-10/h3-6,11H,1,7,13H2,2H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine?
1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine has a molecular weight of 227.76 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine is sourced from PubChem (CID 79177310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).