2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone

C15H13ClOS2 — CID 81261553

IUPAC2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone
SMILESO=C(c1cc2c(s1)CCSC2)C(Cl)c1ccccc1
InChIInChI=1S/C15H13ClOS2/c16-14(10-4-2-1-3-5-10)15(17)13-8-11-9-18-7-6-12(11)19-13/h1-5,8,14H,6-7,9H2
InChIKeyDKNOKRBDHUAOTQ-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.70
Rot. Bonds3

About 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone

2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone (PubChem CID 81261553) has the molecular formula C15H13ClOS2 and a molecular weight of 308.85 g/mol. Its IUPAC name is 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone
PubChem CID81261553
Molecular FormulaC15H13ClOS2
Molecular Weight308.85 g/mol
Exact Mass308.01
IUPAC Name2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone
SMILESO=C(c1cc2c(s1)CCSC2)C(Cl)c1ccccc1
InChIInChI=1S/C15H13ClOS2/c16-14(10-4-2-1-3-5-10)15(17)13-8-11-9-18-7-6-12(11)19-13/h1-5,8,14H,6-7,9H2
InChIKeyDKNOKRBDHUAOTQ-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone?
The IUPAC name of 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone (CID 81261553) is 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone.
What is the SMILES notation for 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone?
The canonical SMILES for 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone is O=C(c1cc2c(s1)CCSC2)C(Cl)c1ccccc1.
What is the InChIKey of 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone?
The InChIKey is DKNOKRBDHUAOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClOS2/c16-14(10-4-2-1-3-5-10)15(17)13-8-11-9-18-7-6-12(11)19-13/h1-5,8,14H,6-7,9H2.
What are the key properties of 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone?
2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone has a molecular weight of 308.85 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-phenylethanone is sourced from PubChem (CID 81261553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).