2-(4-chlorophenyl)-1,3-dithian-5-amine

C10H12ClNS2 — CID 86118123

IUPAC2-(4-chlorophenyl)-1,3-dithian-5-amine
SMILESNC1CSC(c2ccc(Cl)cc2)SC1
InChIInChI=1S/C10H12ClNS2/c11-8-3-1-7(2-4-8)10-13-5-9(12)6-14-10/h1-4,9-10H,5-6,12H2
InChIKeyQPVUWMVQGDSDMF-UHFFFAOYSA-N
MW245.80 g/mol
LogP3.15
Rot. Bonds1

About 2-(4-chlorophenyl)-1,3-dithian-5-amine

2-(4-chlorophenyl)-1,3-dithian-5-amine (PubChem CID 86118123) has the molecular formula C10H12ClNS2 and a molecular weight of 245.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-dithian-5-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-dithian-5-amine
PubChem CID86118123
Molecular FormulaC10H12ClNS2
Molecular Weight245.80 g/mol
Exact Mass245.01
IUPAC Name2-(4-chlorophenyl)-1,3-dithian-5-amine
SMILESNC1CSC(c2ccc(Cl)cc2)SC1
InChIInChI=1S/C10H12ClNS2/c11-8-3-1-7(2-4-8)10-13-5-9(12)6-14-10/h1-4,9-10H,5-6,12H2
InChIKeyQPVUWMVQGDSDMF-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,3-dithian-5-amine?
The IUPAC name of 2-(4-chlorophenyl)-1,3-dithian-5-amine (CID 86118123) is 2-(4-chlorophenyl)-1,3-dithian-5-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-dithian-5-amine?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-dithian-5-amine is NC1CSC(c2ccc(Cl)cc2)SC1.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-dithian-5-amine?
The InChIKey is QPVUWMVQGDSDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNS2/c11-8-3-1-7(2-4-8)10-13-5-9(12)6-14-10/h1-4,9-10H,5-6,12H2.
What are the key properties of 2-(4-chlorophenyl)-1,3-dithian-5-amine?
2-(4-chlorophenyl)-1,3-dithian-5-amine has a molecular weight of 245.80 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,3-dithian-5-amine is sourced from PubChem (CID 86118123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).