methyl 2-(3-methylcyclohexyl)sulfanylhexanoate

C14H26O2S — CID 112695314

IUPACmethyl 2-(3-methylcyclohexyl)sulfanylhexanoate
SMILESCCCCC(SC1CCCC(C)C1)C(=O)OC
InChIInChI=1S/C14H26O2S/c1-4-5-9-13(14(15)16-3)17-12-8-6-7-11(2)10-12/h11-13H,4-10H2,1-3H3
InChIKeyKRMZQIUXJGHFAK-UHFFFAOYSA-N
MW258.43 g/mol
LogP4.03
Rot. Bonds6

About methyl 2-(3-methylcyclohexyl)sulfanylhexanoate

methyl 2-(3-methylcyclohexyl)sulfanylhexanoate (PubChem CID 112695314) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is methyl 2-(3-methylcyclohexyl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-(3-methylcyclohexyl)sulfanylhexanoate
PubChem CID112695314
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Namemethyl 2-(3-methylcyclohexyl)sulfanylhexanoate
SMILESCCCCC(SC1CCCC(C)C1)C(=O)OC
InChIInChI=1S/C14H26O2S/c1-4-5-9-13(14(15)16-3)17-12-8-6-7-11(2)10-12/h11-13H,4-10H2,1-3H3
InChIKeyKRMZQIUXJGHFAK-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl thiecane-6-carboxylate
CID 15636157
Methyl 2-(4-iodobutyl)thiane-2-carboxylate
CID 134896617
cis-methyl (1S,2R)-2-ethylsulfanylcarbonylcyclohexane-1-carboxylate
CID 176425904
Methyl 2-fluoro-2-(thian-3-yl)acetate
CID 105446132
Methyl 2-fluoro-3-(thian-3-yl)propanoate
CID 105459103
Methyl 2-fluoro-3-(thian-4-yl)propanoate
CID 105459104
Methyl 3-(4-fluorothian-3-yl)propanoate
CID 105530067
Methyl 2-(4-fluorothian-3-yl)acetate
CID 105530079
Methyl 3-(3-fluorothian-4-yl)propanoate
CID 105530139
methyl 3-[(3R,4R)-4-fluorothian-3-yl]propanoate
CID 105531154
methyl 2-[(3R,4R)-4-fluorothian-3-yl]acetate
CID 105531161
methyl 3-[(3S,4S)-3-fluorothian-4-yl]propanoate
CID 105531203

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylcyclohexyl)sulfanylhexanoate?
The IUPAC name of methyl 2-(3-methylcyclohexyl)sulfanylhexanoate (CID 112695314) is methyl 2-(3-methylcyclohexyl)sulfanylhexanoate.
What is the SMILES notation for methyl 2-(3-methylcyclohexyl)sulfanylhexanoate?
The canonical SMILES for methyl 2-(3-methylcyclohexyl)sulfanylhexanoate is CCCCC(SC1CCCC(C)C1)C(=O)OC.
What is the InChIKey of methyl 2-(3-methylcyclohexyl)sulfanylhexanoate?
The InChIKey is KRMZQIUXJGHFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-4-5-9-13(14(15)16-3)17-12-8-6-7-11(2)10-12/h11-13H,4-10H2,1-3H3.
What are the key properties of methyl 2-(3-methylcyclohexyl)sulfanylhexanoate?
methyl 2-(3-methylcyclohexyl)sulfanylhexanoate has a molecular weight of 258.43 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylcyclohexyl)sulfanylhexanoate is sourced from PubChem (CID 112695314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).