3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol

C12H24O2S2 — CID 121003476

IUPAC3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol
SMILESCSC(CC(C)(O)CCC=C(C)C)S(C)=O
InChIInChI=1S/C12H24O2S2/c1-10(2)7-6-8-12(3,13)9-11(15-4)16(5)14/h7,11,13H,6,8-9H2,1-5H3
InChIKeyCZYYINGZLWMHII-UHFFFAOYSA-N
MW264.46 g/mol
LogP2.94
Rot. Bonds7

About 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol

3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol (PubChem CID 121003476) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol.

Molecular Properties

Compound Name3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol
PubChem CID121003476
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol
SMILESCSC(CC(C)(O)CCC=C(C)C)S(C)=O
InChIInChI=1S/C12H24O2S2/c1-10(2)7-6-8-12(3,13)9-11(15-4)16(5)14/h7,11,13H,6,8-9H2,1-5H3
InChIKeyCZYYINGZLWMHII-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-Dithian-2-yl)-2,6-dimethylhept-5-en-2-ol
CID 134986107
(3R)-3,7-dimethyl-1-propan-2-ylsulfanyloct-6-en-3-ol
CID 14153383
2-Methyl-4-(4-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)butan-2-ol
CID 21389477
(2S)-6-methyl-2-[(2S)-thiiran-2-yl]hept-5-en-2-ol
CID 11769251
2-Methyl-1-[2-(2-methylprop-1-enyl)-1,3-dithian-2-yl]-4-methylsulfonylbutan-2-ol
CID 46215752

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol?
The IUPAC name of 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol (CID 121003476) is 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol.
What is the SMILES notation for 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol?
The canonical SMILES for 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol is CSC(CC(C)(O)CCC=C(C)C)S(C)=O.
What is the InChIKey of 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol?
The InChIKey is CZYYINGZLWMHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-10(2)7-6-8-12(3,13)9-11(15-4)16(5)14/h7,11,13H,6,8-9H2,1-5H3.
What are the key properties of 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol?
3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol has a molecular weight of 264.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-methylsulfanyl-1-methylsulfinyloct-6-en-3-ol is sourced from PubChem (CID 121003476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).