1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one

C7H9NOS2 — CID 79823892

IUPAC1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCSCC(=O)Cc1nccs1
InChIInChI=1S/C7H9NOS2/c1-10-5-6(9)4-7-8-2-3-11-7/h2-3H,4-5H2,1H3
InChIKeyLHJXMQKJONBWGW-UHFFFAOYSA-N
MW187.29 g/mol
LogP1.62
Rot. Bonds4

About 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one

1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 79823892) has the molecular formula C7H9NOS2 and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID79823892
Molecular FormulaC7H9NOS2
Molecular Weight187.29 g/mol
Exact Mass187.01
IUPAC Name1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one
SMILESCSCC(=O)Cc1nccs1
InChIInChI=1S/C7H9NOS2/c1-10-5-6(9)4-7-8-2-3-11-7/h2-3H,4-5H2,1H3
InChIKeyLHJXMQKJONBWGW-UHFFFAOYSA-N
XLogP1.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one (CID 79823892) is 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one is CSCC(=O)Cc1nccs1.
What is the InChIKey of 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is LHJXMQKJONBWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS2/c1-10-5-6(9)4-7-8-2-3-11-7/h2-3H,4-5H2,1H3.
What are the key properties of 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one?
1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 187.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 79823892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).