2-butyl-2-methylsulfanyloxocane

C12H24OS — CID 14681300

IUPAC2-butyl-2-methylsulfanyloxocane
SMILESCCCCC1(SC)CCCCCCO1
InChIInChI=1S/C12H24OS/c1-3-4-9-12(14-2)10-7-5-6-8-11-13-12/h3-11H2,1-2H3
InChIKeyHWUSPGAHUHCUHY-UHFFFAOYSA-N
MW216.39 g/mol
LogP4.22
Rot. Bonds4

About 2-butyl-2-methylsulfanyloxocane

2-butyl-2-methylsulfanyloxocane (PubChem CID 14681300) has the molecular formula C12H24OS and a molecular weight of 216.39 g/mol. Its IUPAC name is 2-butyl-2-methylsulfanyloxocane.

Molecular Properties

Compound Name2-butyl-2-methylsulfanyloxocane
PubChem CID14681300
Molecular FormulaC12H24OS
Molecular Weight216.39 g/mol
Exact Mass216.15
IUPAC Name2-butyl-2-methylsulfanyloxocane
SMILESCCCCC1(SC)CCCCCCO1
InChIInChI=1S/C12H24OS/c1-3-4-9-12(14-2)10-7-5-6-8-11-13-12/h3-11H2,1-2H3
InChIKeyHWUSPGAHUHCUHY-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2-methylsulfanyl-oxacyclotetradecane
CID 11118757
2-Methyl-2-methylsulfanyloxepane
CID 14681292
2-Methylsulfanyl-oxacyclotetradecane
CID 15424833
2,14-Dimethyl-2-methylsulfanyl-oxacyclotetradecane
CID 15424836
2-Methyl-2-octyl-1,3-oxathiane
CID 85699790
2-Methyl-2-methylsulfanyl-oxacyclooctadecane
CID 134871833
3-Methoxy-8-(methylthio)decane
CID 552620
2-(4-Methylsulfanylbutyl)oxolane
CID 12961729
2-Hexyl-2-methyl-4-propyl-1,3-oxathiane
CID 20514305
4-Heptyl-2,2-dimethyl-1,3-oxathiane
CID 20514324
1-(2-Methylsulfanylethoxy)nonane
CID 20577953
2-Octoxy-1,5-dithiocane
CID 20731374

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-methylsulfanyloxocane?
The IUPAC name of 2-butyl-2-methylsulfanyloxocane (CID 14681300) is 2-butyl-2-methylsulfanyloxocane.
What is the SMILES notation for 2-butyl-2-methylsulfanyloxocane?
The canonical SMILES for 2-butyl-2-methylsulfanyloxocane is CCCCC1(SC)CCCCCCO1.
What is the InChIKey of 2-butyl-2-methylsulfanyloxocane?
The InChIKey is HWUSPGAHUHCUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS/c1-3-4-9-12(14-2)10-7-5-6-8-11-13-12/h3-11H2,1-2H3.
What are the key properties of 2-butyl-2-methylsulfanyloxocane?
2-butyl-2-methylsulfanyloxocane has a molecular weight of 216.39 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-methylsulfanyloxocane is sourced from PubChem (CID 14681300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).