S-butyl nonanethioate

C13H26OS — CID 10421399

IUPACS-butyl nonanethioate
SMILESCCCCCCCCC(=O)SCCCC
InChIInChI=1S/C13H26OS/c1-3-5-7-8-9-10-11-13(14)15-12-6-4-2/h3-12H2,1-2H3
InChIKeySOUKVOMQRODAPB-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.80
Rot. Bonds10

About S-butyl nonanethioate

S-butyl nonanethioate (PubChem CID 10421399) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is S-butyl nonanethioate.

Molecular Properties

Compound NameS-butyl nonanethioate
PubChem CID10421399
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC NameS-butyl nonanethioate
SMILESCCCCCCCCC(=O)SCCCC
InChIInChI=1S/C13H26OS/c1-3-5-7-8-9-10-11-13(14)15-12-6-4-2/h3-12H2,1-2H3
InChIKeySOUKVOMQRODAPB-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-butyl nonanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-butyl 6-bromohexanethioate
CID 11346169
S-octyl undec-10-enethioate
CID 101446304
S-octadecyl butanethioate;trimethylstannane
CID 173446617
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
2-hexanoylsulfanylethyl(trimethyl)azanium
CID 11608230
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
CID 171486086
CID 171486086
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-butyl-4-silyloxyoctyl) octanethioate
CID 175576021
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
S-octanoyl octanethioate
CID 12951368

Frequently Asked Questions

What is the IUPAC name of S-butyl nonanethioate?
The IUPAC name of S-butyl nonanethioate (CID 10421399) is S-butyl nonanethioate.
What is the SMILES notation for S-butyl nonanethioate?
The canonical SMILES for S-butyl nonanethioate is CCCCCCCCC(=O)SCCCC.
What is the InChIKey of S-butyl nonanethioate?
The InChIKey is SOUKVOMQRODAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-3-5-7-8-9-10-11-13(14)15-12-6-4-2/h3-12H2,1-2H3.
What are the key properties of S-butyl nonanethioate?
S-butyl nonanethioate has a molecular weight of 230.42 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl nonanethioate is sourced from PubChem (CID 10421399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).