3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride

C16H15ClO2S2 — CID 157092054

IUPAC3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride
SMILESCc1cc2c(cc1S(=O)(=O)Cl)Sc1ccccc1CC2C
InChIInChI=1S/C16H15ClO2S2/c1-10-7-12-5-3-4-6-14(12)20-15-9-16(21(17,18)19)11(2)8-13(10)15/h3-6,8-10H,7H2,1-2H3
InChIKeyAETVUAVJPFBCNI-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.73
Rot. Bonds1

About 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride

3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride (PubChem CID 157092054) has the molecular formula C16H15ClO2S2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride
PubChem CID157092054
Molecular FormulaC16H15ClO2S2
Molecular Weight338.88 g/mol
Exact Mass338.02
IUPAC Name3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride
SMILESCc1cc2c(cc1S(=O)(=O)Cl)Sc1ccccc1CC2C
InChIInChI=1S/C16H15ClO2S2/c1-10-7-12-5-3-4-6-14(12)20-15-9-16(21(17,18)19)11(2)8-13(10)15/h3-6,8-10H,7H2,1-2H3
InChIKeyAETVUAVJPFBCNI-UHFFFAOYSA-N
XLogP4.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride (CID 157092054) is 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride is Cc1cc2c(cc1S(=O)(=O)Cl)Sc1ccccc1CC2C.
What is the InChIKey of 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride?
The InChIKey is AETVUAVJPFBCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2S2/c1-10-7-12-5-3-4-6-14(12)20-15-9-16(21(17,18)19)11(2)8-13(10)15/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride?
3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride has a molecular weight of 338.88 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride is sourced from PubChem (CID 157092054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).