S-[(1S)-3-oxocyclohexyl] ethanethioate

C8H12O2S — CID 12722152

IUPACS-[(1S)-3-oxocyclohexyl] ethanethioate
SMILESCC(=O)S[C@H]1CCCC(=O)C1
InChIInChI=1S/C8H12O2S/c1-6(9)11-8-4-2-3-7(10)5-8/h8H,2-5H2,1H3/t8-/m0/s1
InChIKeyBTPCHZZJTIKTPR-QMMMGPOBSA-N
MW172.25 g/mol
LogP1.78
Rot. Bonds1

About S-[(1S)-3-oxocyclohexyl] ethanethioate

S-[(1S)-3-oxocyclohexyl] ethanethioate (PubChem CID 12722152) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is S-[(1S)-3-oxocyclohexyl] ethanethioate.

Molecular Properties

Compound NameS-[(1S)-3-oxocyclohexyl] ethanethioate
PubChem CID12722152
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC NameS-[(1S)-3-oxocyclohexyl] ethanethioate
SMILESCC(=O)S[C@H]1CCCC(=O)C1
InChIInChI=1S/C8H12O2S/c1-6(9)11-8-4-2-3-7(10)5-8/h8H,2-5H2,1H3/t8-/m0/s1
InChIKeyBTPCHZZJTIKTPR-QMMMGPOBSA-N
XLogP1.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Methylthio)cyclohexanone
CID 4245199
6-Methylthian-3-one
CID 529768
Cyclohexanone, 4-(methylthio)-
CID 588885
3-(Methylsulfanyl)cyclohexanone
CID 287574
2-(Carboxymethylthio)cyclohexanone
CID 11275486
3-Ethylsulfanylheptan-2-one
CID 15473446
2-(Methanesulfinyl)cyclohexan-1-one
CID 12674322
Cyclohexanone, 2-(butylthio)-
CID 11052358
2H-Thiopyran-3,5(4H,6H)-dione, 2-methyl-
CID 11194406
Cyclohexanone, 3,3'-[1,2-ethanediylbis(thio)]bis-
CID 11507509
Cyclohexanone, 3-(ethylthio)-
CID 11815998
7-Methylsulfanylheptane-2,5-dione
CID 102027574

Frequently Asked Questions

What is the IUPAC name of S-[(1S)-3-oxocyclohexyl] ethanethioate?
The IUPAC name of S-[(1S)-3-oxocyclohexyl] ethanethioate (CID 12722152) is S-[(1S)-3-oxocyclohexyl] ethanethioate.
What is the SMILES notation for S-[(1S)-3-oxocyclohexyl] ethanethioate?
The canonical SMILES for S-[(1S)-3-oxocyclohexyl] ethanethioate is CC(=O)S[C@H]1CCCC(=O)C1.
What is the InChIKey of S-[(1S)-3-oxocyclohexyl] ethanethioate?
The InChIKey is BTPCHZZJTIKTPR-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12O2S/c1-6(9)11-8-4-2-3-7(10)5-8/h8H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of S-[(1S)-3-oxocyclohexyl] ethanethioate?
S-[(1S)-3-oxocyclohexyl] ethanethioate has a molecular weight of 172.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-3-oxocyclohexyl] ethanethioate is sourced from PubChem (CID 12722152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).