2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile

C11H10ClNS2 — CID 14655686

IUPAC2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2)SCCCS1
InChIInChI=1S/C11H10ClNS2/c12-10-4-2-9(3-5-10)11(8-13)14-6-1-7-15-11/h2-5H,1,6-7H2
InChIKeyYOTPXGBLXFHPTM-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.89
Rot. Bonds1

About 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile

2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile (PubChem CID 14655686) has the molecular formula C11H10ClNS2 and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile
PubChem CID14655686
Molecular FormulaC11H10ClNS2
Molecular Weight255.79 g/mol
Exact Mass254.99
IUPAC Name2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile
SMILESN#CC1(c2ccc(Cl)cc2)SCCCS1
InChIInChI=1S/C11H10ClNS2/c12-10-4-2-9(3-5-10)11(8-13)14-6-1-7-15-11/h2-5H,1,6-7H2
InChIKeyYOTPXGBLXFHPTM-UHFFFAOYSA-N
XLogP3.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile (CID 14655686) is 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile is N#CC1(c2ccc(Cl)cc2)SCCCS1.
What is the InChIKey of 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile?
The InChIKey is YOTPXGBLXFHPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS2/c12-10-4-2-9(3-5-10)11(8-13)14-6-1-7-15-11/h2-5H,1,6-7H2.
What are the key properties of 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile?
2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile has a molecular weight of 255.79 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1,3-dithiane-2-carbonitrile is sourced from PubChem (CID 14655686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).