9-sulfanylundecan-3-one

C11H22OS — CID 91415833

IUPAC9-sulfanylundecan-3-one
SMILESCCC(=O)CCCCCC(S)CC
InChIInChI=1S/C11H22OS/c1-3-10(12)8-6-5-7-9-11(13)4-2/h11,13H,3-9H2,1-2H3
InChIKeyBIQUAFGKQJUGJG-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.62
Rot. Bonds8

About 9-sulfanylundecan-3-one

9-sulfanylundecan-3-one (PubChem CID 91415833) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 9-sulfanylundecan-3-one.

Molecular Properties

Compound Name9-sulfanylundecan-3-one
PubChem CID91415833
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name9-sulfanylundecan-3-one
SMILESCCC(=O)CCCCCC(S)CC
InChIInChI=1S/C11H22OS/c1-3-10(12)8-6-5-7-9-11(13)4-2/h11,13H,3-9H2,1-2H3
InChIKeyBIQUAFGKQJUGJG-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Methylthio)-3-octanone
CID 528762
Octanethioic acid
CID 447633
Thiolauric acid
CID 447624
3-Hexyl-[1,2]dithiepan-5-one
CID 21773210
pentadecanethioic S-acid
CID 18413781
3-Mercaptotridecan-4-one
CID 44216785
1-(3-Oxo-undecyldisulfanyl)-undecan-3-one
CID 21775134
tetradecanethioic S-acid
CID 446020
Thiodecanoic acid
CID 6540288
3-n-Decylthiopropionic acid
CID 18413786
3-n-Octylthiopropionic acid
CID 19764916
1-(3-Oxoundecyltrisulfanyl)undecan-3-one
CID 21775136

Frequently Asked Questions

What is the IUPAC name of 9-sulfanylundecan-3-one?
The IUPAC name of 9-sulfanylundecan-3-one (CID 91415833) is 9-sulfanylundecan-3-one.
What is the SMILES notation for 9-sulfanylundecan-3-one?
The canonical SMILES for 9-sulfanylundecan-3-one is CCC(=O)CCCCCC(S)CC.
What is the InChIKey of 9-sulfanylundecan-3-one?
The InChIKey is BIQUAFGKQJUGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-10(12)8-6-5-7-9-11(13)4-2/h11,13H,3-9H2,1-2H3.
What are the key properties of 9-sulfanylundecan-3-one?
9-sulfanylundecan-3-one has a molecular weight of 202.36 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-sulfanylundecan-3-one is sourced from PubChem (CID 91415833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).