ethyl 2-sulfanylcyclohexene-1-carboxylate

C9H14O2S — CID 18380060

IUPACethyl 2-sulfanylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(S)CCCC1
InChIInChI=1S/C9H14O2S/c1-2-11-9(10)7-5-3-4-6-8(7)12/h12H,2-6H2,1H3
InChIKeyVRFUJRRFOFCDOO-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.31
Rot. Bonds2

About ethyl 2-sulfanylcyclohexene-1-carboxylate

ethyl 2-sulfanylcyclohexene-1-carboxylate (PubChem CID 18380060) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is ethyl 2-sulfanylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-sulfanylcyclohexene-1-carboxylate
PubChem CID18380060
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Nameethyl 2-sulfanylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(S)CCCC1
InChIInChI=1S/C9H14O2S/c1-2-11-9(10)7-5-3-4-6-8(7)12/h12H,2-6H2,1H3
InChIKeyVRFUJRRFOFCDOO-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfanylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-sulfanylcyclohexene-1-carboxylate (CID 18380060) is ethyl 2-sulfanylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-sulfanylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-sulfanylcyclohexene-1-carboxylate is CCOC(=O)C1=C(S)CCCC1.
What is the InChIKey of ethyl 2-sulfanylcyclohexene-1-carboxylate?
The InChIKey is VRFUJRRFOFCDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-2-11-9(10)7-5-3-4-6-8(7)12/h12H,2-6H2,1H3.
What are the key properties of ethyl 2-sulfanylcyclohexene-1-carboxylate?
ethyl 2-sulfanylcyclohexene-1-carboxylate has a molecular weight of 186.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylcyclohexene-1-carboxylate is sourced from PubChem (CID 18380060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).