3-(3-methylpentyl)dithiirane 1-oxide

C7H14OS2 — CID 90455496

IUPAC3-(3-methylpentyl)dithiirane 1-oxide
SMILESCCC(C)CCC1SS1=O
InChIInChI=1S/C7H14OS2/c1-3-6(2)4-5-7-9-10(7)8/h6-7H,3-5H2,1-2H3
InChIKeyFVVQWYCNHVXHJS-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.55
Rot. Bonds4

About 3-(3-methylpentyl)dithiirane 1-oxide

3-(3-methylpentyl)dithiirane 1-oxide (PubChem CID 90455496) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 3-(3-methylpentyl)dithiirane 1-oxide.

Molecular Properties

Compound Name3-(3-methylpentyl)dithiirane 1-oxide
PubChem CID90455496
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name3-(3-methylpentyl)dithiirane 1-oxide
SMILESCCC(C)CCC1SS1=O
InChIInChI=1S/C7H14OS2/c1-3-6(2)4-5-7-9-10(7)8/h6-7H,3-5H2,1-2H3
InChIKeyFVVQWYCNHVXHJS-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3-(3-methylpentyl)cyclopropane
CID 91514348
3-methylpentylcyclopropane
CID 56979389
2-[4-(3-methylpentyl)cyclohexyl]acetamide
CID 118946939
(3R,7R)-3,7-dimethylnonane
CID 42626759
bromo 4-methylhexanoate
CID 174730777
ethene;1-methyl-2-(3-methylpentyl)cyclopropane
CID 143221228
3-methylpentane-1-sulfonate
CID 22945238
4,7-dimethylnonan-2-one
CID 87291820
1-amino-2,5-dimethylheptan-1-ol
CID 123488393
carbonic acid;3-methylpentane
CID 173481374
lithium tetrakis(3-methylpentyl)alumanuide
CID 135050487
(2R,5R)-2-(aminomethyl)-5-methylheptanoic acid
CID 142755438

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentyl)dithiirane 1-oxide?
The IUPAC name of 3-(3-methylpentyl)dithiirane 1-oxide (CID 90455496) is 3-(3-methylpentyl)dithiirane 1-oxide.
What is the SMILES notation for 3-(3-methylpentyl)dithiirane 1-oxide?
The canonical SMILES for 3-(3-methylpentyl)dithiirane 1-oxide is CCC(C)CCC1SS1=O.
What is the InChIKey of 3-(3-methylpentyl)dithiirane 1-oxide?
The InChIKey is FVVQWYCNHVXHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-3-6(2)4-5-7-9-10(7)8/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-(3-methylpentyl)dithiirane 1-oxide?
3-(3-methylpentyl)dithiirane 1-oxide has a molecular weight of 178.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentyl)dithiirane 1-oxide is sourced from PubChem (CID 90455496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).