5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one

C16H17ClO4S — CID 118723152

IUPAC5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one
SMILESO=C1OC(C2CCOCC2)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C16H17ClO4S/c17-11-3-1-2-4-14(11)22-15-12(18)9-13(21-16(15)19)10-5-7-20-8-6-10/h1-4,10,13,18H,5-9H2
InChIKeyTWCPFKSZSTZLLQ-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.94
Rot. Bonds3

About 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one

5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one (PubChem CID 118723152) has the molecular formula C16H17ClO4S and a molecular weight of 340.83 g/mol. Its IUPAC name is 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one
PubChem CID118723152
Molecular FormulaC16H17ClO4S
Molecular Weight340.83 g/mol
Exact Mass340.05
IUPAC Name5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one
SMILESO=C1OC(C2CCOCC2)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C16H17ClO4S/c17-11-3-1-2-4-14(11)22-15-12(18)9-13(21-16(15)19)10-5-7-20-8-6-10/h1-4,10,13,18H,5-9H2
InChIKeyTWCPFKSZSTZLLQ-UHFFFAOYSA-N
XLogP3.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one?
The IUPAC name of 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one (CID 118723152) is 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one?
The canonical SMILES for 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one is O=C1OC(C2CCOCC2)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one?
The InChIKey is TWCPFKSZSTZLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO4S/c17-11-3-1-2-4-14(11)22-15-12(18)9-13(21-16(15)19)10-5-7-20-8-6-10/h1-4,10,13,18H,5-9H2.
What are the key properties of 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one?
5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one has a molecular weight of 340.83 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(oxan-4-yl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 118723152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).