(2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride

C17H13ClO2S — CID 129410100

IUPAC(2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride
SMILESC[C@H](C(=O)Cl)c1ccc2c(c1)SCc1ccccc1C2=O
InChIInChI=1S/C17H13ClO2S/c1-10(17(18)20)11-6-7-14-15(8-11)21-9-12-4-2-3-5-13(12)16(14)19/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyNXHVECVTUHYKKB-JTQLQIEISA-N
MW316.81 g/mol
LogP4.39
Rot. Bonds2

About (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride

(2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride (PubChem CID 129410100) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride.

Molecular Properties

Compound Name(2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride
PubChem CID129410100
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name(2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride
SMILESC[C@H](C(=O)Cl)c1ccc2c(c1)SCc1ccccc1C2=O
InChIInChI=1S/C17H13ClO2S/c1-10(17(18)20)11-6-7-14-15(8-11)21-9-12-4-2-3-5-13(12)16(14)19/h2-8,10H,9H2,1H3/t10-/m0/s1
InChIKeyNXHVECVTUHYKKB-JTQLQIEISA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.39
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 (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride?
The IUPAC name of (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride (CID 129410100) is (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride.
What is the SMILES notation for (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride?
The canonical SMILES for (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride is C[C@H](C(=O)Cl)c1ccc2c(c1)SCc1ccccc1C2=O.
What is the InChIKey of (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride?
The InChIKey is NXHVECVTUHYKKB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-10(17(18)20)11-6-7-14-15(8-11)21-9-12-4-2-3-5-13(12)16(14)19/h2-8,10H,9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride?
(2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride has a molecular weight of 316.81 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)propanoyl chloride is sourced from PubChem (CID 129410100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).