2-ethylcyclohexane-1-thiol acetate

C10H19O2S- — CID 22215884

IUPAC2-ethylcyclohexane-1-thiol acetate
SMILESCC(=O)[O-].CCC1CCCCC1S
InChIInChI=1S/C8H16S.C2H4O2/c1-2-7-5-3-4-6-8(7)9;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/p-1
InChIKeyYMBISVSAWYBNKX-UHFFFAOYSA-M
MW203.33 g/mol
LogP1.64
Rot. Bonds1

About 2-ethylcyclohexane-1-thiol acetate

2-ethylcyclohexane-1-thiol acetate (PubChem CID 22215884) has the molecular formula C10H19O2S- and a molecular weight of 203.33 g/mol. Its IUPAC name is 2-ethylcyclohexane-1-thiol acetate.

Molecular Properties

Compound Name2-ethylcyclohexane-1-thiol acetate
PubChem CID22215884
Molecular FormulaC10H19O2S-
Molecular Weight203.33 g/mol
Exact Mass203.11
IUPAC Name2-ethylcyclohexane-1-thiol acetate
SMILESCC(=O)[O-].CCC1CCCCC1S
InChIInChI=1S/C8H16S.C2H4O2/c1-2-7-5-3-4-6-8(7)9;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/p-1
InChIKeyYMBISVSAWYBNKX-UHFFFAOYSA-M
XLogP1.64
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;1,2-diethylcyclohexane
CID 70579518
1-(2-ethylcyclohexyl)propan-2-one
CID 79429645
CID 160611346
CID 160611346
N-[(1S,2R)-2-ethylcyclohexyl]acetamide
CID 162400753
(2-ethylcyclohexyl) 2-aminopropanoate
CID 61277036
tricyclopentylsulfanium acetate
CID 162329415
1-(2-ethylcyclohexyl)-2-methylprop-2-en-1-one
CID 58325604
N-[(1S,2S)-2-ethylcycloheptyl]acetamide
CID 668218
(2-ethylcyclohexyl) 3-sulfanylpropanoate
CID 107018376
[(1R,2R)-2-ethylcyclohexyl]methanol
CID 58154483
(3-ethyl-2-methylcyclohexyl) acetate
CID 146440367
N-(2-ethylcyclopentyl)acetamide
CID 130891213

Frequently Asked Questions

What is the IUPAC name of 2-ethylcyclohexane-1-thiol acetate?
The IUPAC name of 2-ethylcyclohexane-1-thiol acetate (CID 22215884) is 2-ethylcyclohexane-1-thiol acetate.
What is the SMILES notation for 2-ethylcyclohexane-1-thiol acetate?
The canonical SMILES for 2-ethylcyclohexane-1-thiol acetate is CC(=O)[O-].CCC1CCCCC1S.
What is the InChIKey of 2-ethylcyclohexane-1-thiol acetate?
The InChIKey is YMBISVSAWYBNKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16S.C2H4O2/c1-2-7-5-3-4-6-8(7)9;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/p-1.
What are the key properties of 2-ethylcyclohexane-1-thiol acetate?
2-ethylcyclohexane-1-thiol acetate has a molecular weight of 203.33 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylcyclohexane-1-thiol acetate is sourced from PubChem (CID 22215884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).