2-sulfanyltridecanal

C13H26OS — CID 134564742

IUPAC2-sulfanyltridecanal
SMILESCCCCCCCCCCCC(S)C=O
InChIInChI=1S/C13H26OS/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h12-13,15H,2-11H2,1H3
InChIKeyRHVDFBQSFOEHHJ-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.40
Rot. Bonds11

About 2-sulfanyltridecanal

2-sulfanyltridecanal (PubChem CID 134564742) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 2-sulfanyltridecanal.

Molecular Properties

Compound Name2-sulfanyltridecanal
PubChem CID134564742
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name2-sulfanyltridecanal
SMILESCCCCCCCCCCCC(S)C=O
InChIInChI=1S/C13H26OS/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h12-13,15H,2-11H2,1H3
InChIKeyRHVDFBQSFOEHHJ-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-undecylpropanedial
CID 20505732
2-methyldodecanal
CID 87784106
(2S)-2-fluorohexadecanal
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2-aminooctanal
CID 54076326
2-ethylheptadecanal
CID 18629573
dodecane-6-thiol
CID 18757094
docosane-10,11-dithiol
CID 123269259
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
hexadecane-6,7-dithiol
CID 91163003
2-(dihydroxymethyl)heptanal
CID 174908382
2-hexadecylbutanedial
CID 23443177
2-dodecylbutanedial
CID 19787656

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyltridecanal?
The IUPAC name of 2-sulfanyltridecanal (CID 134564742) is 2-sulfanyltridecanal.
What is the SMILES notation for 2-sulfanyltridecanal?
The canonical SMILES for 2-sulfanyltridecanal is CCCCCCCCCCCC(S)C=O.
What is the InChIKey of 2-sulfanyltridecanal?
The InChIKey is RHVDFBQSFOEHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h12-13,15H,2-11H2,1H3.
What are the key properties of 2-sulfanyltridecanal?
2-sulfanyltridecanal has a molecular weight of 230.42 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyltridecanal is sourced from PubChem (CID 134564742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).