2-(2-methylheptan-2-yl)-1,2-thiazol-3-one

C11H19NOS — CID 13036778

IUPAC2-(2-methylheptan-2-yl)-1,2-thiazol-3-one
SMILESCCCCCC(C)(C)n1sccc1=O
InChIInChI=1S/C11H19NOS/c1-4-5-6-8-11(2,3)12-10(13)7-9-14-12/h7,9H,4-6,8H2,1-3H3
InChIKeyMJEJSDARFMEKOP-UHFFFAOYSA-N
MW213.35 g/mol
LogP3.23
Rot. Bonds5

About 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one

2-(2-methylheptan-2-yl)-1,2-thiazol-3-one (PubChem CID 13036778) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-(2-methylheptan-2-yl)-1,2-thiazol-3-one
PubChem CID13036778
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name2-(2-methylheptan-2-yl)-1,2-thiazol-3-one
SMILESCCCCCC(C)(C)n1sccc1=O
InChIInChI=1S/C11H19NOS/c1-4-5-6-8-11(2,3)12-10(13)7-9-14-12/h7,9H,4-6,8H2,1-3H3
InChIKeyMJEJSDARFMEKOP-UHFFFAOYSA-N
XLogP3.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(2-methylpentadecan-2-yl)-1,2-thiazol-3-one
CID 20542474
2-heptyl-1,2-thiazol-3-one
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1-(2-methylnonadecan-2-yl)pyrrole-2,5-dione
CID 139640710
magnesium;2-octyl-1,2-thiazol-3-one;dichloride
CID 172688386
2-phenyldecan-2-amine
CID 63408050
1-methyl-3-(8-methylpentadecan-8-yl)azetidin-2-one
CID 134225694
1-methyl-3-(7-methyltridecan-7-yl)azetidin-2-one
CID 155158511
1-methyl-3-(2-methyloctan-2-yl)imidazolidin-2-one
CID 166868082
2-phenylicosan-2-amine;hydrochloride
CID 173065845
3-(6-methylundecan-6-yl)thiophene
CID 129310347
4-(2-methyloctan-2-yl)-1,2,4-triazole
CID 146620696
6,6-dipentylundecane
CID 19690398

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one?
The IUPAC name of 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one (CID 13036778) is 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one.
What is the SMILES notation for 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one?
The canonical SMILES for 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one is CCCCCC(C)(C)n1sccc1=O.
What is the InChIKey of 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one?
The InChIKey is MJEJSDARFMEKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-4-5-6-8-11(2,3)12-10(13)7-9-14-12/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one?
2-(2-methylheptan-2-yl)-1,2-thiazol-3-one has a molecular weight of 213.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylheptan-2-yl)-1,2-thiazol-3-one is sourced from PubChem (CID 13036778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).