2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine

C17H15ClS2 — CID 11220878

IUPAC2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine
SMILESClC1=C(c2ccc(-c3ccccc3)cc2)SCCCS1
InChIInChI=1S/C17H15ClS2/c18-17-16(19-11-4-12-20-17)15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12H2
InChIKeyVPMRDQFZKANKLM-UHFFFAOYSA-N
MW318.89 g/mol
LogP6.09
Rot. Bonds2

About 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine

2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine (PubChem CID 11220878) has the molecular formula C17H15ClS2 and a molecular weight of 318.89 g/mol. Its IUPAC name is 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine.

Molecular Properties

Compound Name2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine
PubChem CID11220878
Molecular FormulaC17H15ClS2
Molecular Weight318.89 g/mol
Exact Mass318.03
IUPAC Name2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine
SMILESClC1=C(c2ccc(-c3ccccc3)cc2)SCCCS1
InChIInChI=1S/C17H15ClS2/c18-17-16(19-11-4-12-20-17)15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12H2
InChIKeyVPMRDQFZKANKLM-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.89
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine?
The IUPAC name of 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine (CID 11220878) is 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine.
What is the SMILES notation for 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine?
The canonical SMILES for 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine is ClC1=C(c2ccc(-c3ccccc3)cc2)SCCCS1.
What is the InChIKey of 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine?
The InChIKey is VPMRDQFZKANKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClS2/c18-17-16(19-11-4-12-20-17)15-9-7-14(8-10-15)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12H2.
What are the key properties of 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine?
2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine has a molecular weight of 318.89 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-phenylphenyl)-6,7-dihydro-5H-1,4-dithiepine is sourced from PubChem (CID 11220878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).