sulfanylmethyl 2-methylhexanoate

C8H16O2S — CID 90235520

IUPACsulfanylmethyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCS
InChIInChI=1S/C8H16O2S/c1-3-4-5-7(2)8(9)10-6-11/h7,11H,3-6H2,1-2H3
InChIKeyMAWDJSJXWKXCCC-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.24
Rot. Bonds5

About sulfanylmethyl 2-methylhexanoate

sulfanylmethyl 2-methylhexanoate (PubChem CID 90235520) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is sulfanylmethyl 2-methylhexanoate.

Molecular Properties

Compound Namesulfanylmethyl 2-methylhexanoate
PubChem CID90235520
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namesulfanylmethyl 2-methylhexanoate
SMILESCCCCC(C)C(=O)OCS
InChIInChI=1S/C8H16O2S/c1-3-4-5-7(2)8(9)10-6-11/h7,11H,3-6H2,1-2H3
InChIKeyMAWDJSJXWKXCCC-UHFFFAOYSA-N
XLogP2.24
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylhexanoate
CID 12714009
propyl 2-methylhexanoate
CID 15464658
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
propanoyl 2-methylhexanoate
CID 123237925
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 2-methyloctanoate
CID 54180722
cyclopropylmethyl 2-methylhexanoate
CID 67151240
2-methylhexanamide
CID 2828737
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675
acetic acid;ethyl 2-methyldecanoate
CID 175237590

Frequently Asked Questions

What is the IUPAC name of sulfanylmethyl 2-methylhexanoate?
The IUPAC name of sulfanylmethyl 2-methylhexanoate (CID 90235520) is sulfanylmethyl 2-methylhexanoate.
What is the SMILES notation for sulfanylmethyl 2-methylhexanoate?
The canonical SMILES for sulfanylmethyl 2-methylhexanoate is CCCCC(C)C(=O)OCS.
What is the InChIKey of sulfanylmethyl 2-methylhexanoate?
The InChIKey is MAWDJSJXWKXCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-5-7(2)8(9)10-6-11/h7,11H,3-6H2,1-2H3.
What are the key properties of sulfanylmethyl 2-methylhexanoate?
sulfanylmethyl 2-methylhexanoate has a molecular weight of 176.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanylmethyl 2-methylhexanoate is sourced from PubChem (CID 90235520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).