2-methyl-4-prop-2-enylsulfanylbutan-2-ol

C8H16OS — CID 126976651

IUPAC2-methyl-4-prop-2-enylsulfanylbutan-2-ol
SMILESC=CCSCCC(C)(C)O
InChIInChI=1S/C8H16OS/c1-4-6-10-7-5-8(2,3)9/h4,9H,1,5-7H2,2-3H3
InChIKeyFKPBQOPSTPREJS-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.07
Rot. Bonds5

About 2-methyl-4-prop-2-enylsulfanylbutan-2-ol

2-methyl-4-prop-2-enylsulfanylbutan-2-ol (PubChem CID 126976651) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 2-methyl-4-prop-2-enylsulfanylbutan-2-ol.

Molecular Properties

Compound Name2-methyl-4-prop-2-enylsulfanylbutan-2-ol
PubChem CID126976651
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name2-methyl-4-prop-2-enylsulfanylbutan-2-ol
SMILESC=CCSCCC(C)(C)O
InChIInChI=1S/C8H16OS/c1-4-6-10-7-5-8(2,3)9/h4,9H,1,5-7H2,2-3H3
InChIKeyFKPBQOPSTPREJS-UHFFFAOYSA-N
XLogP2.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.07
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-methyl-4-prop-2-enylsulfanylbutan-2-ol?
The IUPAC name of 2-methyl-4-prop-2-enylsulfanylbutan-2-ol (CID 126976651) is 2-methyl-4-prop-2-enylsulfanylbutan-2-ol.
What is the SMILES notation for 2-methyl-4-prop-2-enylsulfanylbutan-2-ol?
The canonical SMILES for 2-methyl-4-prop-2-enylsulfanylbutan-2-ol is C=CCSCCC(C)(C)O.
What is the InChIKey of 2-methyl-4-prop-2-enylsulfanylbutan-2-ol?
The InChIKey is FKPBQOPSTPREJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-4-6-10-7-5-8(2,3)9/h4,9H,1,5-7H2,2-3H3.
What are the key properties of 2-methyl-4-prop-2-enylsulfanylbutan-2-ol?
2-methyl-4-prop-2-enylsulfanylbutan-2-ol has a molecular weight of 160.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-prop-2-enylsulfanylbutan-2-ol is sourced from PubChem (CID 126976651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).