methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate

C14H26O2S — CID 176571455

IUPACmethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H26O2S/c1-10(2)12-6-5-11(3)9-13(12)17-8-7-14(15)16-4/h10-13H,5-9H2,1-4H3
InChIKeyUHIJPINRPCKMFE-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.74
Rot. Bonds5

About methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate

methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate (PubChem CID 176571455) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate
PubChem CID176571455
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Namemethyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H26O2S/c1-10(2)12-6-5-11(3)9-13(12)17-8-7-14(15)16-4/h10-13H,5-9H2,1-4H3
InChIKeyUHIJPINRPCKMFE-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate (CID 176571455) is methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate is COC(=O)CCSC1CC(C)CCC1C(C)C.
What is the InChIKey of methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate?
The InChIKey is UHIJPINRPCKMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-10(2)12-6-5-11(3)9-13(12)17-8-7-14(15)16-4/h10-13H,5-9H2,1-4H3.
What are the key properties of methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate?
methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate has a molecular weight of 258.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 176571455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).