3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one

C8H12ClNOS — CID 63312859

IUPAC3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCCl)c1C
InChIInChI=1S/C8H12ClNOS/c1-6-7(2)12-8(11)10(6)5-3-4-9/h3-5H2,1-2H3
InChIKeyGBMFOYUDPPDSFM-UHFFFAOYSA-N
MW205.71 g/mol
LogP2.16
Rot. Bonds3

About 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one

3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 63312859) has the molecular formula C8H12ClNOS and a molecular weight of 205.71 g/mol. Its IUPAC name is 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID63312859
Molecular FormulaC8H12ClNOS
Molecular Weight205.71 g/mol
Exact Mass205.03
IUPAC Name3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCCl)c1C
InChIInChI=1S/C8H12ClNOS/c1-6-7(2)12-8(11)10(6)5-3-4-9/h3-5H2,1-2H3
InChIKeyGBMFOYUDPPDSFM-UHFFFAOYSA-N
XLogP2.16
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.71
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one (CID 63312859) is 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(CCCCl)c1C.
What is the InChIKey of 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is GBMFOYUDPPDSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNOS/c1-6-7(2)12-8(11)10(6)5-3-4-9/h3-5H2,1-2H3.
What are the key properties of 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one?
3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 205.71 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 63312859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).