1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol

C11H22OS2 — CID 163192301

IUPAC1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol
SMILESCCC(C)SSC=CC(O)C(C)(C)C
InChIInChI=1S/C11H22OS2/c1-6-9(2)14-13-8-7-10(12)11(3,4)5/h7-10,12H,6H2,1-5H3
InChIKeyNHPBKKHMGJBYLO-UHFFFAOYSA-N
MW234.43 g/mol
LogP4.09
Rot. Bonds5

About 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol

1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol (PubChem CID 163192301) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol.

Molecular Properties

Compound Name1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol
PubChem CID163192301
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol
SMILESCCC(C)SSC=CC(O)C(C)(C)C
InChIInChI=1S/C11H22OS2/c1-6-9(2)14-13-8-7-10(12)11(3,4)5/h7-10,12H,6H2,1-5H3
InChIKeyNHPBKKHMGJBYLO-UHFFFAOYSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-Dimethylbutylsulfanyl)but-3-en-2-ol
CID 88274322
4-[(3-Hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol
CID 10659176
(Z)-4,4-dimethyl-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 10944329
(Z,3S)-1-[(Z)-but-2-enyl]sulfanyl-4,4-dimethyl-1-methylsulfanylpent-1-en-3-ol
CID 11021196
(E)-4,4-dimethyl-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 14339841
(E)-1-ethylsulfanyl-4-methylpent-1-en-3-ol
CID 73953395

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol?
The IUPAC name of 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol (CID 163192301) is 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol.
What is the SMILES notation for 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol?
The canonical SMILES for 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol is CCC(C)SSC=CC(O)C(C)(C)C.
What is the InChIKey of 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol?
The InChIKey is NHPBKKHMGJBYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-6-9(2)14-13-8-7-10(12)11(3,4)5/h7-10,12H,6H2,1-5H3.
What are the key properties of 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol?
1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol has a molecular weight of 234.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol is sourced from PubChem (CID 163192301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).