methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate

C10H18O2S2 — CID 556596

IUPACmethyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(SC)CC1SC
InChIInChI=1S/C10H18O2S2/c1-12-10(11)8-5-4-7(13-2)6-9(8)14-3/h7-9H,4-6H2,1-3H3
InChIKeyXAFHWRLMFWJJDU-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.42
Rot. Bonds3

About methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate

methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 556596) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate
PubChem CID556596
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Namemethyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(SC)CC1SC
InChIInChI=1S/C10H18O2S2/c1-12-10(11)8-5-4-7(13-2)6-9(8)14-3/h7-9H,4-6H2,1-3H3
InChIKeyXAFHWRLMFWJJDU-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Ethyl 1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 10562396
Methyl 2-dodecylsulfanylcyclohexane-1-carboxylate
CID 18618564
Methyl 4-[(methylthio)methyl]cyclohexanecarboxylate
CID 21086209
Methyl 1-(methylsulfanylmethyl)cyclohexane-1-carboxylate
CID 58928165
Methyl 4-(4-oxocyclohexyl)sulfanylcyclohexane-1-carboxylate
CID 59403235
2-Methylsulfanylethyl cyclohexanecarboxylate
CID 78790503
methyl 3-[(3R)-thian-3-yl]propanoate
CID 91174281
1-Methoxycarbonylsulfanylethyl cyclohexanecarboxylate
CID 91609104
Methyl 4-(methylsulfanyl)cyclohexane-1-carboxylate
CID 118207849
Methyl 2-(2-methylsulfanylcyclohexyl)acetate
CID 126590790
(1r,4r)-Methyl 4-((acetylthio)methyl)cyclohexanecarboxylate
CID 134606523

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate (CID 556596) is methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(SC)CC1SC.
What is the InChIKey of methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is XAFHWRLMFWJJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-12-10(11)8-5-4-7(13-2)6-9(8)14-3/h7-9H,4-6H2,1-3H3.
What are the key properties of methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate?
methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 234.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis(methylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 556596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).