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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Related Compounds

5-bromo-6-phenyl-2,3-dihydro-1,4-dithiine
CID 11414632
1,1'-biphenyl;cycloheptane
CID 174877368
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one
CID 13459029
2-(4-phenylphenyl)-1,3-dithiane
CID 15040193
5-bromo-6-(4-chlorophenyl)-2,3-dihydro-1,4-dithiine
CID 11370259
2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene
CID 10793941
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
beryllium;1,1'-biphenyl;hydride
CID 173156439
6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile
CID 11401726
benzene;tris(1,1'-biphenyl)
CID 162155747
1,1'-biphenyl;sulfanylidenephosphanium
CID 161040824

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).