S-but-3-enyl octanethioate

C12H22OS — CID 24939100

IUPACS-but-3-enyl octanethioate
SMILESC=CCCSC(=O)CCCCCCC
InChIInChI=1S/C12H22OS/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h4H,2-3,5-11H2,1H3
InChIKeyVLXGFVSHDLCRCE-UHFFFAOYSA-N
MW214.37 g/mol
LogP4.18
Rot. Bonds9

About S-but-3-enyl octanethioate

S-but-3-enyl octanethioate (PubChem CID 24939100) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is S-but-3-enyl octanethioate.

Molecular Properties

Compound NameS-but-3-enyl octanethioate
PubChem CID24939100
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC NameS-but-3-enyl octanethioate
SMILESC=CCCSC(=O)CCCCCCC
InChIInChI=1S/C12H22OS/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h4H,2-3,5-11H2,1H3
InChIKeyVLXGFVSHDLCRCE-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Allyl thiohexanoate
CID 71587538
s-propyl (Z)-octadec-9-enethioate
CID 154573047
5-Methylsulfanyldeca-1,9-dien-3-one
CID 12751301
S-non-8-enyl ethanethioate
CID 10856513
S-Undec-10-en-1-yl ethanethioate
CID 15481055
1-(Thiolan-2-yl)oct-7-en-1-one
CID 57023203
5-(2,3-Dihydrothiophen-2-yl)pentan-2-one
CID 70328768
S-butyl octadec-9-enethioate
CID 85721060
S-ethyl octadec-9-enethioate
CID 85868708
1-Prop-2-enylsulfanylheptan-2-one
CID 87475619
S-prop-2-enyl octanethioate
CID 87585093
S-ethenyl decanethioate
CID 88198556

Frequently Asked Questions

What is the IUPAC name of S-but-3-enyl octanethioate?
The IUPAC name of S-but-3-enyl octanethioate (CID 24939100) is S-but-3-enyl octanethioate.
What is the SMILES notation for S-but-3-enyl octanethioate?
The canonical SMILES for S-but-3-enyl octanethioate is C=CCCSC(=O)CCCCCCC.
What is the InChIKey of S-but-3-enyl octanethioate?
The InChIKey is VLXGFVSHDLCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h4H,2-3,5-11H2,1H3.
What are the key properties of S-but-3-enyl octanethioate?
S-but-3-enyl octanethioate has a molecular weight of 214.37 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-but-3-enyl octanethioate is sourced from PubChem (CID 24939100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).