1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone

C15H23NOS2 — CID 82434440

IUPAC1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(CSC2CCCCC2)nc1C(C)C
InChIInChI=1S/C15H23NOS2/c1-10(2)14-15(11(3)17)19-13(16-14)9-18-12-7-5-4-6-8-12/h10,12H,4-9H2,1-3H3
InChIKeyNGTZPKJXXYHFAM-UHFFFAOYSA-N
MW297.49 g/mol
LogP5.03
Rot. Bonds5

About 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone

1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone (PubChem CID 82434440) has the molecular formula C15H23NOS2 and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone
PubChem CID82434440
Molecular FormulaC15H23NOS2
Molecular Weight297.49 g/mol
Exact Mass297.12
IUPAC Name1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(CSC2CCCCC2)nc1C(C)C
InChIInChI=1S/C15H23NOS2/c1-10(2)14-15(11(3)17)19-13(16-14)9-18-12-7-5-4-6-8-12/h10,12H,4-9H2,1-3H3
InChIKeyNGTZPKJXXYHFAM-UHFFFAOYSA-N
XLogP5.03
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone (CID 82434440) is 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(CSC2CCCCC2)nc1C(C)C.
What is the InChIKey of 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone?
The InChIKey is NGTZPKJXXYHFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS2/c1-10(2)14-15(11(3)17)19-13(16-14)9-18-12-7-5-4-6-8-12/h10,12H,4-9H2,1-3H3.
What are the key properties of 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone?
1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone has a molecular weight of 297.49 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylsulfanylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 82434440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).