[4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane

C13H26S2 — CID 23432666

IUPAC[4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane
SMILESCSCC(CCC1CCCCC1)CSC
InChIInChI=1S/C13H26S2/c1-14-10-13(11-15-2)9-8-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3
InChIKeyDQUPBSZIUMYPSB-UHFFFAOYSA-N
MW246.48 g/mol
LogP4.69
Rot. Bonds7

About [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane

[4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane (PubChem CID 23432666) has the molecular formula C13H26S2 and a molecular weight of 246.48 g/mol. Its IUPAC name is [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane.

Molecular Properties

Compound Name[4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane
PubChem CID23432666
Molecular FormulaC13H26S2
Molecular Weight246.48 g/mol
Exact Mass246.15
IUPAC Name[4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane
SMILESCSCC(CCC1CCCCC1)CSC
InChIInChI=1S/C13H26S2/c1-14-10-13(11-15-2)9-8-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3
InChIKeyDQUPBSZIUMYPSB-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methyl-4-methylsulfanylbutyl)cyclopentane
CID 139570200
[7-cyclohexyl-4-(2-cyclohexylethyl)heptyl]cyclohexane
CID 71438405
2-methylsulfanylethylcyclohexane
CID 14024904
3-ethylhexylcyclopentane
CID 123372890
1,5-dicyclohexylpentan-3-ol
CID 56981010
2-cyclohexyl-N-(2-methylsulfanylethyl)ethanamine
CID 12017335
2-(2-cyclohexylethyl)-N-propan-2-ylpentan-1-amine
CID 114192486
2-cyclohexyl-N-(2-methylsulfanylethyl)ethanamine;hydrochloride
CID 22723059
1-(3-butylheptyl)-6-methylcyclodecane
CID 135036007
4-cyclohexyl-1-cyclohexylsulfanylbutan-2-ol
CID 57068108
1-cyclohexyl-5-ethylheptan-3-amine
CID 105028019
3-ethylpentylcyclopropane
CID 91030831

Frequently Asked Questions

What is the IUPAC name of [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane?
The IUPAC name of [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane (CID 23432666) is [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane.
What is the SMILES notation for [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane?
The canonical SMILES for [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane is CSCC(CCC1CCCCC1)CSC.
What is the InChIKey of [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane?
The InChIKey is DQUPBSZIUMYPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S2/c1-14-10-13(11-15-2)9-8-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3.
What are the key properties of [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane?
[4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane has a molecular weight of 246.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane is sourced from PubChem (CID 23432666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).