(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol

C17H17ClOS2 — CID 21104928

IUPAC(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
SMILESOC(c1ccccc1Cl)C1(c2ccccc2)SCCCS1
InChIInChI=1S/C17H17ClOS2/c18-15-10-5-4-9-14(15)16(19)17(20-11-6-12-21-17)13-7-2-1-3-8-13/h1-5,7-10,16,19H,6,11-12H2
InChIKeyAWQWXVQSYMWYBO-UHFFFAOYSA-N
MW336.91 g/mol
LogP5.10
Rot. Bonds3

About (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol

(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol (PubChem CID 21104928) has the molecular formula C17H17ClOS2 and a molecular weight of 336.91 g/mol. Its IUPAC name is (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol.

Molecular Properties

Compound Name(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
PubChem CID21104928
Molecular FormulaC17H17ClOS2
Molecular Weight336.91 g/mol
Exact Mass336.04
IUPAC Name(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol
SMILESOC(c1ccccc1Cl)C1(c2ccccc2)SCCCS1
InChIInChI=1S/C17H17ClOS2/c18-15-10-5-4-9-14(15)16(19)17(20-11-6-12-21-17)13-7-2-1-3-8-13/h1-5,7-10,16,19H,6,11-12H2
InChIKeyAWQWXVQSYMWYBO-UHFFFAOYSA-N
XLogP5.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol?
The IUPAC name of (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol (CID 21104928) is (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol.
What is the SMILES notation for (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol?
The canonical SMILES for (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol is OC(c1ccccc1Cl)C1(c2ccccc2)SCCCS1.
What is the InChIKey of (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol?
The InChIKey is AWQWXVQSYMWYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClOS2/c18-15-10-5-4-9-14(15)16(19)17(20-11-6-12-21-17)13-7-2-1-3-8-13/h1-5,7-10,16,19H,6,11-12H2.
What are the key properties of (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol?
(2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol has a molecular weight of 336.91 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(2-phenyl-1,3-dithian-2-yl)methanol is sourced from PubChem (CID 21104928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).