S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate

C11H18OS — CID 71663483

IUPACS-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate
SMILESC=C[C@H](SC(C)=O)C1CCCCC1
InChIInChI=1S/C11H18OS/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h3,10-11H,1,4-8H2,2H3/t11-/m0/s1
InChIKeyNTLPNTSBIMRYRY-NSHDSACASA-N
MW198.33 g/mol
LogP3.40
Rot. Bonds3

About S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate

S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate (PubChem CID 71663483) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate
PubChem CID71663483
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC NameS-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate
SMILESC=C[C@H](SC(C)=O)C1CCCCC1
InChIInChI=1S/C11H18OS/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h3,10-11H,1,4-8H2,2H3/t11-/m0/s1
InChIKeyNTLPNTSBIMRYRY-NSHDSACASA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Se-[(Z)-1-butylsulfanyl-2-cyclohexylethenyl] ethaneselenoate
CID 134923100
Se-[(E)-2-cyclohexyl-1-(2-methylpropylsulfanyl)ethenyl] ethaneselenoate
CID 134923313
S-[(1S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] ethanethioate
CID 142090013
S-(2-methyl-5-prop-1-en-2-ylcyclohexyl) ethanethioate
CID 142090017
S-(2-methylhex-5-enyl) ethanethioate
CID 146638456
S-(5-methyl-2-propan-2-ylhexyl) but-3-enethioate
CID 169962323
S-(2-cyclohex-3-en-1-ylethyl) ethanethioate
CID 236023
S-(cyclohexylmethyl) pent-4-enethioate
CID 10443178
S-cyclohexyl 2-propan-2-ylbut-3-enethioate
CID 11276211
S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate
CID 11745906
S-(1-cyclohex-3-en-1-yl-2-methylidenebut-3-enyl) ethanethioate
CID 11816920
S-[(E)-3-hexylnon-1-enyl] ethanethioate
CID 71500499

Frequently Asked Questions

What is the IUPAC name of S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate?
The IUPAC name of S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate (CID 71663483) is S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate.
What is the SMILES notation for S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate?
The canonical SMILES for S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate is C=C[C@H](SC(C)=O)C1CCCCC1.
What is the InChIKey of S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate?
The InChIKey is NTLPNTSBIMRYRY-NSHDSACASA-N. The full InChI is InChI=1S/C11H18OS/c1-3-11(13-9(2)12)10-7-5-4-6-8-10/h3,10-11H,1,4-8H2,2H3/t11-/m0/s1.
What are the key properties of S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate?
S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate has a molecular weight of 198.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S)-1-cyclohexylprop-2-enyl] ethanethioate is sourced from PubChem (CID 71663483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).