ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol

C12H24OS — CID 143585102

IUPACethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
SMILESCC.CCC1=CC(O)C(C)C(C)C1S
InChIInChI=1S/C10H18OS.C2H6/c1-4-8-5-9(11)6(2)7(3)10(8)12;1-2/h5-7,9-12H,4H2,1-3H3;1-2H3
InChIKeyLEIULPJWVZPXON-UHFFFAOYSA-N
MW216.39 g/mol
LogP3.29
Rot. Bonds1

About ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol

ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol (PubChem CID 143585102) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol.

Molecular Properties

Compound Nameethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
PubChem CID143585102
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Nameethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
SMILESCC.CCC1=CC(O)C(C)C(C)C1S
InChIInChI=1S/C10H18OS.C2H6/c1-4-8-5-9(11)6(2)7(3)10(8)12;1-2/h5-7,9-12H,4H2,1-3H3;1-2H3
InChIKeyLEIULPJWVZPXON-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
The IUPAC name of ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol (CID 143585102) is ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol.
What is the SMILES notation for ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
The canonical SMILES for ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol is CC.CCC1=CC(O)C(C)C(C)C1S.
What is the InChIKey of ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
The InChIKey is LEIULPJWVZPXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS.C2H6/c1-4-8-5-9(11)6(2)7(3)10(8)12;1-2/h5-7,9-12H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol?
ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol has a molecular weight of 216.39 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol is sourced from PubChem (CID 143585102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).