(E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol

C11H20OS2 — CID 90360337

IUPAC(E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol
SMILESCCC(=CSCCS/C=C/CO)CC
InChIInChI=1S/C11H20OS2/c1-3-11(4-2)10-14-9-8-13-7-5-6-12/h5,7,10,12H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyYMERTUSKEZYMOU-FNORWQNLSA-N
MW232.41 g/mol
LogP3.66
Rot. Bonds8

About (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol

(E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol (PubChem CID 90360337) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol
PubChem CID90360337
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name(E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol
SMILESCCC(=CSCCS/C=C/CO)CC
InChIInChI=1S/C11H20OS2/c1-3-11(4-2)10-14-9-8-13-7-5-6-12/h5,7,10,12H,3-4,6,8-9H2,1-2H3/b7-5+
InChIKeyYMERTUSKEZYMOU-FNORWQNLSA-N
XLogP3.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol (CID 90360337) is (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol is CCC(=CSCCS/C=C/CO)CC.
What is the InChIKey of (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol?
The InChIKey is YMERTUSKEZYMOU-FNORWQNLSA-N. The full InChI is InChI=1S/C11H20OS2/c1-3-11(4-2)10-14-9-8-13-7-5-6-12/h5,7,10,12H,3-4,6,8-9H2,1-2H3/b7-5+.
What are the key properties of (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol?
(E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol has a molecular weight of 232.41 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-ethylbut-1-enylsulfanyl)ethylsulfanyl]prop-2-en-1-ol is sourced from PubChem (CID 90360337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).