5-sulfanylnonanoate

C9H17O2S- — CID 20837855

IUPAC5-sulfanylnonanoate
SMILESCCCCC(S)CCCC(=O)[O-]
InChIInChI=1S/C9H18O2S/c1-2-3-5-8(12)6-4-7-9(10)11/h8,12H,2-7H2,1H3,(H,10,11)/p-1
InChIKeyDNXSTABBZHVTPQ-UHFFFAOYSA-M
MW189.30 g/mol
LogP1.40
Rot. Bonds7

About 5-sulfanylnonanoate

5-sulfanylnonanoate (PubChem CID 20837855) has the molecular formula C9H17O2S- and a molecular weight of 189.30 g/mol. Its IUPAC name is 5-sulfanylnonanoate.

Molecular Properties

Compound Name5-sulfanylnonanoate
PubChem CID20837855
Molecular FormulaC9H17O2S-
Molecular Weight189.30 g/mol
Exact Mass189.10
IUPAC Name5-sulfanylnonanoate
SMILESCCCCC(S)CCCC(=O)[O-]
InChIInChI=1S/C9H18O2S/c1-2-3-5-8(12)6-4-7-9(10)11/h8,12H,2-7H2,1H3,(H,10,11)/p-1
InChIKeyDNXSTABBZHVTPQ-UHFFFAOYSA-M
XLogP1.40
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 21124108
iodanium pentanoate
CID 87769963
gallium tris(pentanoate)
CID 173230335
5-hydroxyoctadecanoate
CID 126456525
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CID 155802527
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CID 88756232
bis(octadecanoate);platinum(2+)
CID 87233709

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylnonanoate?
The IUPAC name of 5-sulfanylnonanoate (CID 20837855) is 5-sulfanylnonanoate.
What is the SMILES notation for 5-sulfanylnonanoate?
The canonical SMILES for 5-sulfanylnonanoate is CCCCC(S)CCCC(=O)[O-].
What is the InChIKey of 5-sulfanylnonanoate?
The InChIKey is DNXSTABBZHVTPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O2S/c1-2-3-5-8(12)6-4-7-9(10)11/h8,12H,2-7H2,1H3,(H,10,11)/p-1.
What are the key properties of 5-sulfanylnonanoate?
5-sulfanylnonanoate has a molecular weight of 189.30 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylnonanoate is sourced from PubChem (CID 20837855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).