sulfanyl 3-methylheptanoate

C8H16O2S — CID 174963381

IUPACsulfanyl 3-methylheptanoate
SMILESCCCCC(C)CC(=O)OS
InChIInChI=1S/C8H16O2S/c1-3-4-5-7(2)6-8(9)10-11/h7,11H,3-6H2,1-2H3
InChIKeyMZDBFVIFUASFPL-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.59
Rot. Bonds5

About sulfanyl 3-methylheptanoate

sulfanyl 3-methylheptanoate (PubChem CID 174963381) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is sulfanyl 3-methylheptanoate.

Molecular Properties

Compound Namesulfanyl 3-methylheptanoate
PubChem CID174963381
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namesulfanyl 3-methylheptanoate
SMILESCCCCC(C)CC(=O)OS
InChIInChI=1S/C8H16O2S/c1-3-4-5-7(2)6-8(9)10-11/h7,11H,3-6H2,1-2H3
InChIKeyMZDBFVIFUASFPL-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methylnonadecanoate
CID 71374081
butyl 3-methyldodecanoate
CID 88963101
5-methyltridecan-7-one
CID 71413449
methyl 3,6-dimethyltetracosanoate
CID 568165
tert-butyl 3-methyloctanoate
CID 118562795
sulfanyl 3-methylbutanoate
CID 22000008
bis(4-methyloctyl) butanedioate
CID 177339681
6,10-dimethylpentadecan-8-one
CID 150688801
2-methylhexyl propanoate
CID 14933483
diheptyl 3-methyldodecanedioate
CID 87115928
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
3-methyloctanoic acid
CID 5312327

Frequently Asked Questions

What is the IUPAC name of sulfanyl 3-methylheptanoate?
The IUPAC name of sulfanyl 3-methylheptanoate (CID 174963381) is sulfanyl 3-methylheptanoate.
What is the SMILES notation for sulfanyl 3-methylheptanoate?
The canonical SMILES for sulfanyl 3-methylheptanoate is CCCCC(C)CC(=O)OS.
What is the InChIKey of sulfanyl 3-methylheptanoate?
The InChIKey is MZDBFVIFUASFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-5-7(2)6-8(9)10-11/h7,11H,3-6H2,1-2H3.
What are the key properties of sulfanyl 3-methylheptanoate?
sulfanyl 3-methylheptanoate has a molecular weight of 176.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 3-methylheptanoate is sourced from PubChem (CID 174963381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).