2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane

C12H22O2S2 — CID 141043084

IUPAC2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane
SMILESCCCCC(C)(SC1(C)CO1)SC1(C)CO1
InChIInChI=1S/C12H22O2S2/c1-5-6-7-12(4,15-10(2)8-13-10)16-11(3)9-14-11/h5-9H2,1-4H3
InChIKeyCXDZIESYABCACC-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.85
Rot. Bonds7

About 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane

2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane (PubChem CID 141043084) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane
PubChem CID141043084
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane
SMILESCCCCC(C)(SC1(C)CO1)SC1(C)CO1
InChIInChI=1S/C12H22O2S2/c1-5-6-7-12(4,15-10(2)8-13-10)16-11(3)9-14-11/h5-9H2,1-4H3
InChIKeyCXDZIESYABCACC-UHFFFAOYSA-N
XLogP3.85
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[2-methyl-1-(2-methyloxiran-2-yl)sulfanylpropan-2-yl]sulfanyloxirane
CID 141043089
2,2-dimethylhexane
CID 169424592
2-methyl-2-pentyloxirane
CID 559073
2-methyl-2-nonadecyloxirane
CID 87754306
2-icosyl-2-methyloxirane
CID 87753382
2-hexadecyl-2-methyloxirane
CID 87444144
azane;2,2-dimethylhexane
CID 161105081
1,1,3-trimethyl-3-(2-methylhexan-2-yl)cyclopentane
CID 123829002
2-chloro-2-methylhexane;cyclobutane
CID 175373010
4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 13123202
hexane;methylsulfanylmethane
CID 161474362
2-methyl-2-methylsulfinylhexane
CID 89314102

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane?
The IUPAC name of 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane (CID 141043084) is 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane.
What is the SMILES notation for 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane?
The canonical SMILES for 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane is CCCCC(C)(SC1(C)CO1)SC1(C)CO1.
What is the InChIKey of 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane?
The InChIKey is CXDZIESYABCACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-5-6-7-12(4,15-10(2)8-13-10)16-11(3)9-14-11/h5-9H2,1-4H3.
What are the key properties of 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane?
2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane has a molecular weight of 262.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-methyloxiran-2-yl)sulfanylhexan-2-ylsulfanyl]oxirane is sourced from PubChem (CID 141043084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).