3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride

C12H13ClOS2 — CID 54384897

IUPAC3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride
SMILESCC1(C)CSc2ccc(C(=O)Cl)cc2SC1
InChIInChI=1S/C12H13ClOS2/c1-12(2)6-15-9-4-3-8(11(13)14)5-10(9)16-7-12/h3-5H,6-7H2,1-2H3
InChIKeyVCNFNSSWNPRGDI-UHFFFAOYSA-N
MW272.82 g/mol
LogP4.29
Rot. Bonds1

About 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride

3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride (PubChem CID 54384897) has the molecular formula C12H13ClOS2 and a molecular weight of 272.82 g/mol. Its IUPAC name is 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride.

Molecular Properties

Compound Name3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride
PubChem CID54384897
Molecular FormulaC12H13ClOS2
Molecular Weight272.82 g/mol
Exact Mass272.01
IUPAC Name3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride
SMILESCC1(C)CSc2ccc(C(=O)Cl)cc2SC1
InChIInChI=1S/C12H13ClOS2/c1-12(2)6-15-9-4-3-8(11(13)14)5-10(9)16-7-12/h3-5H,6-7H2,1-2H3
InChIKeyVCNFNSSWNPRGDI-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride?
The IUPAC name of 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride (CID 54384897) is 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride.
What is the SMILES notation for 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride?
The canonical SMILES for 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride is CC1(C)CSc2ccc(C(=O)Cl)cc2SC1.
What is the InChIKey of 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride?
The InChIKey is VCNFNSSWNPRGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS2/c1-12(2)6-15-9-4-3-8(11(13)14)5-10(9)16-7-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride?
3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride has a molecular weight of 272.82 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride is sourced from PubChem (CID 54384897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).