ethoxymethanethioic S-acid;methylcyclohexane

C10H20O2S — CID 142164305

IUPACethoxymethanethioic S-acid;methylcyclohexane
SMILESCC1CCCCC1.CCOC(=O)S
InChIInChI=1S/C7H14.C3H6O2S/c1-7-5-3-2-4-6-7;1-2-5-3(4)6/h7H,2-6H2,1H3;2H2,1H3,(H,4,6)
InChIKeyYYRCHFPVFWRZQG-UHFFFAOYSA-N
MW204.33 g/mol
LogP3.66
Rot. Bonds1

About ethoxymethanethioic S-acid;methylcyclohexane

ethoxymethanethioic S-acid;methylcyclohexane (PubChem CID 142164305) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is ethoxymethanethioic S-acid;methylcyclohexane.

Molecular Properties

Compound Nameethoxymethanethioic S-acid;methylcyclohexane
PubChem CID142164305
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Nameethoxymethanethioic S-acid;methylcyclohexane
SMILESCC1CCCCC1.CCOC(=O)S
InChIInChI=1S/C7H14.C3H6O2S/c1-7-5-3-2-4-6-7;1-2-5-3(4)6/h7H,2-6H2,1H3;2H2,1H3,(H,4,6)
InChIKeyYYRCHFPVFWRZQG-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethoxyethane;methylcyclopentane
CID 158455613
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
ethanamine;ethane;methylcyclohexane
CID 143506245
methane;methylcyclohexane;propane
CID 143031585
carboxy hydrogen carbonate;methylcyclohexane
CID 22447138
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
cyclohexane;methylcyclopentane
CID 20788572
1,6-dimethylcycloundecane
CID 91298161
carbamoylurea;methylcyclohexane
CID 174806727
ethyl N-cyclohexyl-N-[cyclohexyl(ethoxycarbonyl)carbamoyl]carbamate
CID 152645374
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844

Frequently Asked Questions

What is the IUPAC name of ethoxymethanethioic S-acid;methylcyclohexane?
The IUPAC name of ethoxymethanethioic S-acid;methylcyclohexane (CID 142164305) is ethoxymethanethioic S-acid;methylcyclohexane.
What is the SMILES notation for ethoxymethanethioic S-acid;methylcyclohexane?
The canonical SMILES for ethoxymethanethioic S-acid;methylcyclohexane is CC1CCCCC1.CCOC(=O)S.
What is the InChIKey of ethoxymethanethioic S-acid;methylcyclohexane?
The InChIKey is YYRCHFPVFWRZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C3H6O2S/c1-7-5-3-2-4-6-7;1-2-5-3(4)6/h7H,2-6H2,1H3;2H2,1H3,(H,4,6).
What are the key properties of ethoxymethanethioic S-acid;methylcyclohexane?
ethoxymethanethioic S-acid;methylcyclohexane has a molecular weight of 204.33 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethanethioic S-acid;methylcyclohexane is sourced from PubChem (CID 142164305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).