3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one

C11H13NOS — CID 58484402

IUPAC3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one
SMILESCc1ccc2c(c1)C(=O)NC(C)CS2
InChIInChI=1S/C11H13NOS/c1-7-3-4-10-9(5-7)11(13)12-8(2)6-14-10/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyPSYZWFYNKOPPTK-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.22
Rot. Bonds

About 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one

3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one (PubChem CID 58484402) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one.

Molecular Properties

Compound Name3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one
PubChem CID58484402
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one
SMILESCc1ccc2c(c1)C(=O)NC(C)CS2
InChIInChI=1S/C11H13NOS/c1-7-3-4-10-9(5-7)11(13)12-8(2)6-14-10/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyPSYZWFYNKOPPTK-UHFFFAOYSA-N
XLogP2.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one?
The IUPAC name of 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one (CID 58484402) is 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one.
What is the SMILES notation for 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one?
The canonical SMILES for 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one is Cc1ccc2c(c1)C(=O)NC(C)CS2.
What is the InChIKey of 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one?
The InChIKey is PSYZWFYNKOPPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-7-3-4-10-9(5-7)11(13)12-8(2)6-14-10/h3-5,8H,6H2,1-2H3,(H,12,13).
What are the key properties of 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one?
3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one has a molecular weight of 207.30 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazepin-5-one is sourced from PubChem (CID 58484402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).