1-(1-chloropropyl)-2-benzothiepine

C13H13ClS — CID 88748668

IUPAC1-(1-chloropropyl)-2-benzothiepine
SMILESCCC(Cl)C1=c2ccccc2=CC=CS1
InChIInChI=1S/C13H13ClS/c1-2-12(14)13-11-8-4-3-6-10(11)7-5-9-15-13/h3-9,12H,2H2,1H3
InChIKeyONFDYLMSUCTEKR-UHFFFAOYSA-N
MW236.77 g/mol
LogP2.85
Rot. Bonds2

About 1-(1-chloropropyl)-2-benzothiepine

1-(1-chloropropyl)-2-benzothiepine (PubChem CID 88748668) has the molecular formula C13H13ClS and a molecular weight of 236.77 g/mol. Its IUPAC name is 1-(1-chloropropyl)-2-benzothiepine.

Molecular Properties

Compound Name1-(1-chloropropyl)-2-benzothiepine
PubChem CID88748668
Molecular FormulaC13H13ClS
Molecular Weight236.77 g/mol
Exact Mass236.04
IUPAC Name1-(1-chloropropyl)-2-benzothiepine
SMILESCCC(Cl)C1=c2ccccc2=CC=CS1
InChIInChI=1S/C13H13ClS/c1-2-12(14)13-11-8-4-3-6-10(11)7-5-9-15-13/h3-9,12H,2H2,1H3
InChIKeyONFDYLMSUCTEKR-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.77
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(1-chloropropyl)-2-benzothiepine?
The IUPAC name of 1-(1-chloropropyl)-2-benzothiepine (CID 88748668) is 1-(1-chloropropyl)-2-benzothiepine.
What is the SMILES notation for 1-(1-chloropropyl)-2-benzothiepine?
The canonical SMILES for 1-(1-chloropropyl)-2-benzothiepine is CCC(Cl)C1=c2ccccc2=CC=CS1.
What is the InChIKey of 1-(1-chloropropyl)-2-benzothiepine?
The InChIKey is ONFDYLMSUCTEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClS/c1-2-12(14)13-11-8-4-3-6-10(11)7-5-9-15-13/h3-9,12H,2H2,1H3.
What are the key properties of 1-(1-chloropropyl)-2-benzothiepine?
1-(1-chloropropyl)-2-benzothiepine has a molecular weight of 236.77 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloropropyl)-2-benzothiepine is sourced from PubChem (CID 88748668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).