7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride

C13H13ClO3S — CID 10356554

IUPAC7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride
SMILESCOc1cc2c(cc1OC)SCCC(C(=O)Cl)=C2
InChIInChI=1S/C13H13ClO3S/c1-16-10-6-9-5-8(13(14)15)3-4-18-12(9)7-11(10)17-2/h5-7H,3-4H2,1-2H3
InChIKeyZICVZZICPPWJOX-UHFFFAOYSA-N
MW284.76 g/mol
LogP3.35
Rot. Bonds3

About 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride

7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride (PubChem CID 10356554) has the molecular formula C13H13ClO3S and a molecular weight of 284.76 g/mol. Its IUPAC name is 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride.

Molecular Properties

Compound Name7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride
PubChem CID10356554
Molecular FormulaC13H13ClO3S
Molecular Weight284.76 g/mol
Exact Mass284.03
IUPAC Name7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride
SMILESCOc1cc2c(cc1OC)SCCC(C(=O)Cl)=C2
InChIInChI=1S/C13H13ClO3S/c1-16-10-6-9-5-8(13(14)15)3-4-18-12(9)7-11(10)17-2/h5-7H,3-4H2,1-2H3
InChIKeyZICVZZICPPWJOX-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride?
The IUPAC name of 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride (CID 10356554) is 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride.
What is the SMILES notation for 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride?
The canonical SMILES for 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride is COc1cc2c(cc1OC)SCCC(C(=O)Cl)=C2.
What is the InChIKey of 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride?
The InChIKey is ZICVZZICPPWJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S/c1-16-10-6-9-5-8(13(14)15)3-4-18-12(9)7-11(10)17-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride?
7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride has a molecular weight of 284.76 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2,3-dihydro-1-benzothiepine-4-carbonyl chloride is sourced from PubChem (CID 10356554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).