3-ethyl-2-methylsulfanylhex-5-en-3-ol

C9H18OS — CID 86062377

IUPAC3-ethyl-2-methylsulfanylhex-5-en-3-ol
SMILESC=CCC(O)(CC)C(C)SC
InChIInChI=1S/C9H18OS/c1-5-7-9(10,6-2)8(3)11-4/h5,8,10H,1,6-7H2,2-4H3
InChIKeyMJQMGCGMFQCUOF-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.46
Rot. Bonds5

About 3-ethyl-2-methylsulfanylhex-5-en-3-ol

3-ethyl-2-methylsulfanylhex-5-en-3-ol (PubChem CID 86062377) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-ethyl-2-methylsulfanylhex-5-en-3-ol.

Molecular Properties

Compound Name3-ethyl-2-methylsulfanylhex-5-en-3-ol
PubChem CID86062377
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name3-ethyl-2-methylsulfanylhex-5-en-3-ol
SMILESC=CCC(O)(CC)C(C)SC
InChIInChI=1S/C9H18OS/c1-5-7-9(10,6-2)8(3)11-4/h5,8,10H,1,6-7H2,2-4H3
InChIKeyMJQMGCGMFQCUOF-UHFFFAOYSA-N
XLogP2.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylsulfanylhex-5-en-3-ol?
The IUPAC name of 3-ethyl-2-methylsulfanylhex-5-en-3-ol (CID 86062377) is 3-ethyl-2-methylsulfanylhex-5-en-3-ol.
What is the SMILES notation for 3-ethyl-2-methylsulfanylhex-5-en-3-ol?
The canonical SMILES for 3-ethyl-2-methylsulfanylhex-5-en-3-ol is C=CCC(O)(CC)C(C)SC.
What is the InChIKey of 3-ethyl-2-methylsulfanylhex-5-en-3-ol?
The InChIKey is MJQMGCGMFQCUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-5-7-9(10,6-2)8(3)11-4/h5,8,10H,1,6-7H2,2-4H3.
What are the key properties of 3-ethyl-2-methylsulfanylhex-5-en-3-ol?
3-ethyl-2-methylsulfanylhex-5-en-3-ol has a molecular weight of 174.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylsulfanylhex-5-en-3-ol is sourced from PubChem (CID 86062377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).