6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one

C13H17NOS — CID 91349252

IUPAC6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one
SMILESCCCCC1(C)C=Cc2[nH]c(=O)sc2C=C1
InChIInChI=1S/C13H17NOS/c1-3-4-7-13(2)8-5-10-11(6-9-13)16-12(15)14-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyBVQKBUITUIENFY-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.67
Rot. Bonds3

About 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one

6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one (PubChem CID 91349252) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one.

Molecular Properties

Compound Name6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one
PubChem CID91349252
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one
SMILESCCCCC1(C)C=Cc2[nH]c(=O)sc2C=C1
InChIInChI=1S/C13H17NOS/c1-3-4-7-13(2)8-5-10-11(6-9-13)16-12(15)14-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,15)
InChIKeyBVQKBUITUIENFY-UHFFFAOYSA-N
XLogP3.67
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-hexyl-2,4,6-trimethylthiopyran
CID 123237129
2,5-dibutyl-5-methylcyclohexa-1,3-diene
CID 90832569
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Frequently Asked Questions

What is the IUPAC name of 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one?
The IUPAC name of 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one (CID 91349252) is 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one.
What is the SMILES notation for 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one?
The canonical SMILES for 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one is CCCCC1(C)C=Cc2[nH]c(=O)sc2C=C1.
What is the InChIKey of 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one?
The InChIKey is BVQKBUITUIENFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-3-4-7-13(2)8-5-10-11(6-9-13)16-12(15)14-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,14,15).
What are the key properties of 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one?
6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one has a molecular weight of 235.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-6-methyl-3H-cyclohepta[d][1,3]thiazol-2-one is sourced from PubChem (CID 91349252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).