4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol

C12H22O2S2 — CID 10659176

IUPAC4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol
SMILESC=CC(O)C(C)(C)SSC(C)(C)C(O)C=C
InChIInChI=1S/C12H22O2S2/c1-7-9(13)11(3,4)15-16-12(5,6)10(14)8-2/h7-10,13-14H,1-2H2,3-6H3
InChIKeyCRIYCMBXNBICIR-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.02
Rot. Bonds7

About 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol

4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol (PubChem CID 10659176) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol
PubChem CID10659176
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol
SMILESC=CC(O)C(C)(C)SSC(C)(C)C(O)C=C
InChIInChI=1S/C12H22O2S2/c1-7-9(13)11(3,4)15-16-12(5,6)10(14)8-2/h7-10,13-14H,1-2H2,3-6H3
InChIKeyCRIYCMBXNBICIR-UHFFFAOYSA-N
XLogP3.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Butan-2-yldisulfanyl)-4,4-dimethylpent-1-en-3-ol
CID 163192301
(3S)-4-methyl-4-sulfanylpent-1-en-3-ol
CID 90370975
5-(3-Hydroxypent-4-enylsulfanyloxysulfanyl)pent-1-en-3-ol
CID 139785176
CID 160431165
CID 160431165
(3R)-2-methylpenta-1,4-dien-3-ol
CID 176893942

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol?
The IUPAC name of 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol (CID 10659176) is 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol.
What is the SMILES notation for 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol?
The canonical SMILES for 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol is C=CC(O)C(C)(C)SSC(C)(C)C(O)C=C.
What is the InChIKey of 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol?
The InChIKey is CRIYCMBXNBICIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-7-9(13)11(3,4)15-16-12(5,6)10(14)8-2/h7-10,13-14H,1-2H2,3-6H3.
What are the key properties of 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol?
4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol has a molecular weight of 262.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylpent-4-en-2-yl)disulfanyl]-4-methylpent-1-en-3-ol is sourced from PubChem (CID 10659176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).