(4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine

C12H16ClNOS — CID 104945167

IUPAC(4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCSCCC1C[C@H](N)c2cc(Cl)ccc2O1
InChIInChI=1S/C12H16ClNOS/c1-16-5-4-9-7-11(14)10-6-8(13)2-3-12(10)15-9/h2-3,6,9,11H,4-5,7,14H2,1H3/t9?,11-/m0/s1
InChIKeyLZWLDLFYIVVCOB-UMJHXOGRSA-N
MW257.79 g/mol
LogP3.24
Rot. Bonds3

About (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine

(4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104945167) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID104945167
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name(4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCSCCC1C[C@H](N)c2cc(Cl)ccc2O1
InChIInChI=1S/C12H16ClNOS/c1-16-5-4-9-7-11(14)10-6-8(13)2-3-12(10)15-9/h2-3,6,9,11H,4-5,7,14H2,1H3/t9?,11-/m0/s1
InChIKeyLZWLDLFYIVVCOB-UMJHXOGRSA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-6-chloro-2-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 104945006
6-chloro-2-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709040
(4R)-7-fluoro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947818
(4R)-6-bromo-2-(3-methylsulfanylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 103090694
(4S)-2-benzyl-6-chloro-3,4-dihydro-2H-chromen-4-amine
CID 104945286
6-chloro-N-ethyl-2-(2-ethylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 114711322
6-chloro-2-cyclopropyl-3,4-dihydro-2H-chromen-4-amine
CID 114709076
(4R)-6-chloro-2-(4-methylpentan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 114201320
6-chloro-2-(4-methylpentan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 114201319
(4R)-6-chloro-2-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104980323
6-chloro-2-(4-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709097
6-fluoro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714035

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine (CID 104945167) is (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine is CSCCC1C[C@H](N)c2cc(Cl)ccc2O1.
What is the InChIKey of (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is LZWLDLFYIVVCOB-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-16-5-4-9-7-11(14)10-6-8(13)2-3-12(10)15-9/h2-3,6,9,11H,4-5,7,14H2,1H3/t9?,11-/m0/s1.
What are the key properties of (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine?
(4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 257.79 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-2-(2-methylsulfanylethyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104945167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).