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

C11H13ClOS2 — CID 138972735

IUPAC(4-chlorophenyl)-(1,3-dithian-2-yl)methanol
SMILESOC(c1ccc(Cl)cc1)C1SCCCS1
InChIInChI=1S/C11H13ClOS2/c12-9-4-2-8(3-5-9)10(13)11-14-6-1-7-15-11/h2-5,10-11,13H,1,6-7H2
InChIKeyWCHGFVWFKKAFAC-UHFFFAOYSA-N
MW260.81 g/mol
LogP3.57
Rot. Bonds2

About (4-chlorophenyl)-(1,3-dithian-2-yl)methanol

(4-chlorophenyl)-(1,3-dithian-2-yl)methanol (PubChem CID 138972735) has the molecular formula C11H13ClOS2 and a molecular weight of 260.81 g/mol. Its IUPAC name is (4-chlorophenyl)-(1,3-dithian-2-yl)methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-(1,3-dithian-2-yl)methanol
PubChem CID138972735
Molecular FormulaC11H13ClOS2
Molecular Weight260.81 g/mol
Exact Mass260.01
IUPAC Name(4-chlorophenyl)-(1,3-dithian-2-yl)methanol
SMILESOC(c1ccc(Cl)cc1)C1SCCCS1
InChIInChI=1S/C11H13ClOS2/c12-9-4-2-8(3-5-9)10(13)11-14-6-1-7-15-11/h2-5,10-11,13H,1,6-7H2
InChIKeyWCHGFVWFKKAFAC-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(1,3-dithian-2-yl)methanol?
The IUPAC name of (4-chlorophenyl)-(1,3-dithian-2-yl)methanol (CID 138972735) is (4-chlorophenyl)-(1,3-dithian-2-yl)methanol.
What is the SMILES notation for (4-chlorophenyl)-(1,3-dithian-2-yl)methanol?
The canonical SMILES for (4-chlorophenyl)-(1,3-dithian-2-yl)methanol is OC(c1ccc(Cl)cc1)C1SCCCS1.
What is the InChIKey of (4-chlorophenyl)-(1,3-dithian-2-yl)methanol?
The InChIKey is WCHGFVWFKKAFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS2/c12-9-4-2-8(3-5-9)10(13)11-14-6-1-7-15-11/h2-5,10-11,13H,1,6-7H2.
What are the key properties of (4-chlorophenyl)-(1,3-dithian-2-yl)methanol?
(4-chlorophenyl)-(1,3-dithian-2-yl)methanol has a molecular weight of 260.81 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(1,3-dithian-2-yl)methanol is sourced from PubChem (CID 138972735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).