2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol

C12H22S2 — CID 57110027

IUPAC2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol
SMILESCC=C(CC)CSC=CC(CC)CS
InChIInChI=1S/C12H22S2/c1-4-11(5-2)10-14-8-7-12(6-3)9-13/h4,7-8,12-13H,5-6,9-10H2,1-3H3
InChIKeyZRCDZKCNXZMZLJ-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.55
Rot. Bonds7

About 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol

2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol (PubChem CID 57110027) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol
PubChem CID57110027
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol
SMILESCC=C(CC)CSC=CC(CC)CS
InChIInChI=1S/C12H22S2/c1-4-11(5-2)10-14-8-7-12(6-3)9-13/h4,7-8,12-13H,5-6,9-10H2,1-3H3
InChIKeyZRCDZKCNXZMZLJ-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
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 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol?
The IUPAC name of 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol (CID 57110027) is 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol.
What is the SMILES notation for 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol?
The canonical SMILES for 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol is CC=C(CC)CSC=CC(CC)CS.
What is the InChIKey of 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol?
The InChIKey is ZRCDZKCNXZMZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-4-11(5-2)10-14-8-7-12(6-3)9-13/h4,7-8,12-13H,5-6,9-10H2,1-3H3.
What are the key properties of 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol?
2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol has a molecular weight of 230.44 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-ethylbut-2-enylsulfanyl)but-3-ene-1-thiol is sourced from PubChem (CID 57110027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).