6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one

C8H13NOS — CID 78170091

IUPAC6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one
SMILESCC1CCC2C(=O)NSC2C1
InChIInChI=1S/C8H13NOS/c1-5-2-3-6-7(4-5)11-9-8(6)10/h5-7H,2-4H2,1H3,(H,9,10)
InChIKeyKOCFSPLGQYUKIW-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.57
Rot. Bonds

About 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one

6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one (PubChem CID 78170091) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one
PubChem CID78170091
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one
SMILESCC1CCC2C(=O)NSC2C1
InChIInChI=1S/C8H13NOS/c1-5-2-3-6-7(4-5)11-9-8(6)10/h5-7H,2-4H2,1H3,(H,9,10)
InChIKeyKOCFSPLGQYUKIW-UHFFFAOYSA-N
XLogP1.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one?
The IUPAC name of 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one (CID 78170091) is 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one.
What is the SMILES notation for 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one?
The canonical SMILES for 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one is CC1CCC2C(=O)NSC2C1.
What is the InChIKey of 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one?
The InChIKey is KOCFSPLGQYUKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-5-2-3-6-7(4-5)11-9-8(6)10/h5-7H,2-4H2,1H3,(H,9,10).
What are the key properties of 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one?
6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one has a molecular weight of 171.26 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one is sourced from PubChem (CID 78170091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).