(4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine

C9H9Cl2NS — CID 82886411

IUPAC(4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine
SMILESN[C@@H]1CSCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C9H9Cl2NS/c10-5-1-6-7(8(11)2-5)3-13-4-9(6)12/h1-2,9H,3-4,12H2/t9-/m1/s1
InChIKeyKGHWZKHGJLQHRV-SECBINFHSA-N
MW234.15 g/mol
LogP3.24
Rot. Bonds

About (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine

(4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82886411) has the molecular formula C9H9Cl2NS and a molecular weight of 234.15 g/mol. Its IUPAC name is (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name(4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82886411
Molecular FormulaC9H9Cl2NS
Molecular Weight234.15 g/mol
Exact Mass232.98
IUPAC Name(4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine
SMILESN[C@@H]1CSCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C9H9Cl2NS/c10-5-1-6-7(8(11)2-5)3-13-4-9(6)12/h1-2,9H,3-4,12H2/t9-/m1/s1
InChIKeyKGHWZKHGJLQHRV-SECBINFHSA-N
XLogP3.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine (CID 82886411) is (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine is N[C@@H]1CSCc2c(Cl)cc(Cl)cc21.
What is the InChIKey of (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is KGHWZKHGJLQHRV-SECBINFHSA-N. The full InChI is InChI=1S/C9H9Cl2NS/c10-5-1-6-7(8(11)2-5)3-13-4-9(6)12/h1-2,9H,3-4,12H2/t9-/m1/s1.
What are the key properties of (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine?
(4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 234.15 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,8-dichloro-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82886411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).