[1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate

C18H32O4S2 — CID 59440704

IUPAC[1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate
SMILESCSCCC(=O)OC1(C)CCC(C(C)(C)OC(=O)CCSC)CC1
InChIInChI=1S/C18H32O4S2/c1-17(2,21-15(19)8-12-23-4)14-6-10-18(3,11-7-14)22-16(20)9-13-24-5/h14H,6-13H2,1-5H3
InChIKeyCXPRWDLMEHEUJZ-UHFFFAOYSA-N
MW376.58 g/mol
LogP4.31
Rot. Bonds9

About [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate

[1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate (PubChem CID 59440704) has the molecular formula C18H32O4S2 and a molecular weight of 376.58 g/mol. Its IUPAC name is [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate.

Molecular Properties

Compound Name[1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate
PubChem CID59440704
Molecular FormulaC18H32O4S2
Molecular Weight376.58 g/mol
Exact Mass376.17
IUPAC Name[1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate
SMILESCSCCC(=O)OC1(C)CCC(C(C)(C)OC(=O)CCSC)CC1
InChIInChI=1S/C18H32O4S2/c1-17(2,21-15(19)8-12-23-4)14-6-10-18(3,11-7-14)22-16(20)9-13-24-5/h14H,6-13H2,1-5H3
InChIKeyCXPRWDLMEHEUJZ-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate?
The IUPAC name of [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate (CID 59440704) is [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate.
What is the SMILES notation for [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate?
The canonical SMILES for [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate is CSCCC(=O)OC1(C)CCC(C(C)(C)OC(=O)CCSC)CC1.
What is the InChIKey of [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate?
The InChIKey is CXPRWDLMEHEUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4S2/c1-17(2,21-15(19)8-12-23-4)14-6-10-18(3,11-7-14)22-16(20)9-13-24-5/h14H,6-13H2,1-5H3.
What are the key properties of [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate?
[1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate has a molecular weight of 376.58 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[2-(3-methylsulfanylpropanoyloxy)propan-2-yl]cyclohexyl] 3-methylsulfanylpropanoate is sourced from PubChem (CID 59440704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).