2-(3-methylbut-3-enylsulfanyl)ethanol

C7H14OS — CID 3019038

IUPAC2-(3-methylbut-3-enylsulfanyl)ethanol
SMILESC=C(C)CCSCCO
InChIInChI=1S/C7H14OS/c1-7(2)3-5-9-6-4-8/h8H,1,3-6H2,2H3
InChIKeyYQJTVQUVTCIFDD-UHFFFAOYSA-N
MW146.25 g/mol
LogP1.68
Rot. Bonds5

About 2-(3-methylbut-3-enylsulfanyl)ethanol

2-(3-methylbut-3-enylsulfanyl)ethanol (PubChem CID 3019038) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2-(3-methylbut-3-enylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(3-methylbut-3-enylsulfanyl)ethanol
PubChem CID3019038
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2-(3-methylbut-3-enylsulfanyl)ethanol
SMILESC=C(C)CCSCCO
InChIInChI=1S/C7H14OS/c1-7(2)3-5-9-6-4-8/h8H,1,3-6H2,2H3
InChIKeyYQJTVQUVTCIFDD-UHFFFAOYSA-N
XLogP1.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 51.68
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-(3-methylbut-3-enylsulfanyl)ethanol?
The IUPAC name of 2-(3-methylbut-3-enylsulfanyl)ethanol (CID 3019038) is 2-(3-methylbut-3-enylsulfanyl)ethanol.
What is the SMILES notation for 2-(3-methylbut-3-enylsulfanyl)ethanol?
The canonical SMILES for 2-(3-methylbut-3-enylsulfanyl)ethanol is C=C(C)CCSCCO.
What is the InChIKey of 2-(3-methylbut-3-enylsulfanyl)ethanol?
The InChIKey is YQJTVQUVTCIFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-7(2)3-5-9-6-4-8/h8H,1,3-6H2,2H3.
What are the key properties of 2-(3-methylbut-3-enylsulfanyl)ethanol?
2-(3-methylbut-3-enylsulfanyl)ethanol has a molecular weight of 146.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enylsulfanyl)ethanol is sourced from PubChem (CID 3019038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).