2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol

C12H22OS — CID 126605295

IUPAC2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol
SMILESC=CCCC(CSCCO)C(=C)CC
InChIInChI=1S/C12H22OS/c1-4-6-7-12(11(3)5-2)10-14-9-8-13/h4,12-13H,1,3,5-10H2,2H3
InChIKeySVMRXUFKMBGPQO-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.26
Rot. Bonds9

About 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol

2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol (PubChem CID 126605295) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol
PubChem CID126605295
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol
SMILESC=CCCC(CSCCO)C(=C)CC
InChIInChI=1S/C12H22OS/c1-4-6-7-12(11(3)5-2)10-14-9-8-13/h4,12-13H,1,3,5-10H2,2H3
InChIKeySVMRXUFKMBGPQO-UHFFFAOYSA-N
XLogP3.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol?
The IUPAC name of 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol (CID 126605295) is 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol.
What is the SMILES notation for 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol?
The canonical SMILES for 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol is C=CCCC(CSCCO)C(=C)CC.
What is the InChIKey of 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol?
The InChIKey is SVMRXUFKMBGPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-4-6-7-12(11(3)5-2)10-14-9-8-13/h4,12-13H,1,3,5-10H2,2H3.
What are the key properties of 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol?
2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol has a molecular weight of 214.37 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-1-en-2-ylhex-5-enylsulfanyl)ethanol is sourced from PubChem (CID 126605295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).