2-sulfanylidenenonanal

C9H16OS — CID 173275971

IUPAC2-sulfanylidenenonanal
SMILESCCCCCCCC(=S)C=O
InChIInChI=1S/C9H16OS/c1-2-3-4-5-6-7-9(11)8-10/h8H,2-7H2,1H3
InChIKeyWRDNGDVEFHPNEJ-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.92
Rot. Bonds7

About 2-sulfanylidenenonanal

2-sulfanylidenenonanal (PubChem CID 173275971) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-sulfanylidenenonanal.

Molecular Properties

Compound Name2-sulfanylidenenonanal
PubChem CID173275971
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-sulfanylidenenonanal
SMILESCCCCCCCC(=S)C=O
InChIInChI=1S/C9H16OS/c1-2-3-4-5-6-7-9(11)8-10/h8H,2-7H2,1H3
InChIKeyWRDNGDVEFHPNEJ-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-sulfanylidenedecanal
CID 57458817
tridecane-7-thione
CID 13433382
octadecane-9,10-dithione
CID 118647989
tricosane-12-thione
CID 175705265
formic acid;henicosane-7,12-dione
CID 175044766
2-sulfinylundecanal
CID 154594703
nonanethioyl chloride
CID 54550885
2-hexylidenenonanal
CID 54074680
2-octadecyldocos-2-enal
CID 54072385
2-iminohexadecanal
CID 142761147
2-pentylideneoctanal
CID 57053473
formic acid;icosanoic acid
CID 161473849

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidenenonanal?
The IUPAC name of 2-sulfanylidenenonanal (CID 173275971) is 2-sulfanylidenenonanal.
What is the SMILES notation for 2-sulfanylidenenonanal?
The canonical SMILES for 2-sulfanylidenenonanal is CCCCCCCC(=S)C=O.
What is the InChIKey of 2-sulfanylidenenonanal?
The InChIKey is WRDNGDVEFHPNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-3-4-5-6-7-9(11)8-10/h8H,2-7H2,1H3.
What are the key properties of 2-sulfanylidenenonanal?
2-sulfanylidenenonanal has a molecular weight of 172.29 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidenenonanal is sourced from PubChem (CID 173275971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).