1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate

C13H24O2S — CID 178079248

IUPAC1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate
SMILESCSCC(C)OC(=O)CCC1CCCCC1
InChIInChI=1S/C13H24O2S/c1-11(10-16-2)15-13(14)9-8-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3
InChIKeyXPYJDFVHOXQACW-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.64
Rot. Bonds6

About 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate

1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate (PubChem CID 178079248) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate
PubChem CID178079248
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate
SMILESCSCC(C)OC(=O)CCC1CCCCC1
InChIInChI=1S/C13H24O2S/c1-11(10-16-2)15-13(14)9-8-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3
InChIKeyXPYJDFVHOXQACW-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

acetyl 3-cyclohexylpropanoate
CID 175292524
methyl 5-cyclohexyl-2-methyl-3-oxopentanoate
CID 139977687
3-cyclohexyl-N,N-di(propan-2-yl)propanamide
CID 4560477
cyclopentyl 3-cyclopentylpropanoate
CID 534685
propyl 3-cyclopentylpropanoate
CID 43389546
1-cyclohexyl-4-methylhexan-3-one
CID 115787943
(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
CID 163646046
2-(1-methoxyethoxy)ethyl 3-cyclopentylpropanoate
CID 20729083
bis[3-cyclohexyl-1-(diethylamino)propyl] butanedioate
CID 174659571
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
[4-methylsulfanyl-3-(methylsulfanylmethyl)butyl]cyclohexane
CID 23432666
(3-methyl-4-methylsulfanylbutyl)cyclopentane
CID 139570200

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate?
The IUPAC name of 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate (CID 178079248) is 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate.
What is the SMILES notation for 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate?
The canonical SMILES for 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate is CSCC(C)OC(=O)CCC1CCCCC1.
What is the InChIKey of 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate?
The InChIKey is XPYJDFVHOXQACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-11(10-16-2)15-13(14)9-8-12-6-4-3-5-7-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate?
1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate has a molecular weight of 244.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanylpropan-2-yl 3-cyclohexylpropanoate is sourced from PubChem (CID 178079248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).