(3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one

C16H21NOS — CID 10540370

IUPAC(3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one
SMILESC/C1=C(\C)CC(C)C(=O)N(C)c2ccccc2SC1
InChIInChI=1S/C16H21NOS/c1-11-9-12(2)16(18)17(4)14-7-5-6-8-15(14)19-10-13(11)3/h5-8,12H,9-10H2,1-4H3/b13-11-
InChIKeyNLVXCRWYJIHPEP-QBFSEMIESA-N
MW275.42 g/mol
LogP4.12
Rot. Bonds

About (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one

(3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one (PubChem CID 10540370) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one.

Molecular Properties

Compound Name(3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one
PubChem CID10540370
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name(3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one
SMILESC/C1=C(\C)CC(C)C(=O)N(C)c2ccccc2SC1
InChIInChI=1S/C16H21NOS/c1-11-9-12(2)16(18)17(4)14-7-5-6-8-15(14)19-10-13(11)3/h5-8,12H,9-10H2,1-4H3/b13-11-
InChIKeyNLVXCRWYJIHPEP-QBFSEMIESA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one?
The IUPAC name of (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one (CID 10540370) is (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one.
What is the SMILES notation for (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one?
The canonical SMILES for (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one is C/C1=C(\C)CC(C)C(=O)N(C)c2ccccc2SC1.
What is the InChIKey of (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one?
The InChIKey is NLVXCRWYJIHPEP-QBFSEMIESA-N. The full InChI is InChI=1S/C16H21NOS/c1-11-9-12(2)16(18)17(4)14-7-5-6-8-15(14)19-10-13(11)3/h5-8,12H,9-10H2,1-4H3/b13-11-.
What are the key properties of (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one?
(3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one has a molecular weight of 275.42 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,4,6,8-tetramethyl-5,6-dihydro-2H-1,8-benzothiazecin-7-one is sourced from PubChem (CID 10540370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).