sulfanyl heptanoate

C7H14O2S — CID 57174280

IUPACsulfanyl heptanoate
SMILESCCCCCCC(=O)OS
InChIInChI=1S/C7H14O2S/c1-2-3-4-5-6-7(8)9-10/h10H,2-6H2,1H3
InChIKeyCIWJZROJQNDNOY-UHFFFAOYSA-N
MW162.25 g/mol
LogP2.34
Rot. Bonds5

About sulfanyl heptanoate

sulfanyl heptanoate (PubChem CID 57174280) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is sulfanyl heptanoate.

Molecular Properties

Compound Namesulfanyl heptanoate
PubChem CID57174280
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namesulfanyl heptanoate
SMILESCCCCCCC(=O)OS
InChIInChI=1S/C7H14O2S/c1-2-3-4-5-6-7(8)9-10/h10H,2-6H2,1H3
InChIKeyCIWJZROJQNDNOY-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecanoyloxythallium
CID 16694851
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
heptanoyl octaneperoxoate
CID 142686679
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
octanoyl tridecaneperoxoate
CID 141014591
ethane;octadecanoyl octadecanoate
CID 174636018
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of sulfanyl heptanoate?
The IUPAC name of sulfanyl heptanoate (CID 57174280) is sulfanyl heptanoate.
What is the SMILES notation for sulfanyl heptanoate?
The canonical SMILES for sulfanyl heptanoate is CCCCCCC(=O)OS.
What is the InChIKey of sulfanyl heptanoate?
The InChIKey is CIWJZROJQNDNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-2-3-4-5-6-7(8)9-10/h10H,2-6H2,1H3.
What are the key properties of sulfanyl heptanoate?
sulfanyl heptanoate has a molecular weight of 162.25 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl heptanoate is sourced from PubChem (CID 57174280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).