5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine

C9H9Cl2NS — CID 15029301

IUPAC5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESNC1CCSc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C9H9Cl2NS/c10-5-1-2-6(11)9-8(5)7(12)3-4-13-9/h1-2,7H,3-4,12H2
InChIKeyPIRGSLCCQBPDFY-UHFFFAOYSA-N
MW234.15 g/mol
LogP3.49
Rot. Bonds

About 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine

5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 15029301) has the molecular formula C9H9Cl2NS and a molecular weight of 234.15 g/mol. Its IUPAC name is 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID15029301
Molecular FormulaC9H9Cl2NS
Molecular Weight234.15 g/mol
Exact Mass232.98
IUPAC Name5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine
SMILESNC1CCSc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C9H9Cl2NS/c10-5-1-2-6(11)9-8(5)7(12)3-4-13-9/h1-2,7H,3-4,12H2
InChIKeyPIRGSLCCQBPDFY-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine (CID 15029301) is 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine is NC1CCSc2c(Cl)ccc(Cl)c21.
What is the InChIKey of 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is PIRGSLCCQBPDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NS/c10-5-1-2-6(11)9-8(5)7(12)3-4-13-9/h1-2,7H,3-4,12H2.
What are the key properties of 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine?
5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 234.15 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 15029301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).