S-octyl undec-10-enethioate

C19H36OS — CID 101446304

IUPACS-octyl undec-10-enethioate
SMILESC=CCCCCCCCCC(=O)SCCCCCCCC
InChIInChI=1S/C19H36OS/c1-3-5-7-9-11-12-13-15-17-19(20)21-18-16-14-10-8-6-4-2/h3H,1,4-18H2,2H3
InChIKeySPEGXLBIKWDHTP-UHFFFAOYSA-N
MW312.56 g/mol
LogP6.91
Rot. Bonds16

About S-octyl undec-10-enethioate

S-octyl undec-10-enethioate (PubChem CID 101446304) has the molecular formula C19H36OS and a molecular weight of 312.56 g/mol. Its IUPAC name is S-octyl undec-10-enethioate.

Molecular Properties

Compound NameS-octyl undec-10-enethioate
PubChem CID101446304
Molecular FormulaC19H36OS
Molecular Weight312.56 g/mol
Exact Mass312.25
IUPAC NameS-octyl undec-10-enethioate
SMILESC=CCCCCCCCCC(=O)SCCCCCCCC
InChIInChI=1S/C19H36OS/c1-3-5-7-9-11-12-13-15-17-19(20)21-18-16-14-10-8-6-4-2/h3H,1,4-18H2,2H3
InChIKeySPEGXLBIKWDHTP-UHFFFAOYSA-N
XLogP6.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 56.91
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'}

Analyze S-octyl undec-10-enethioate 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 nonanethioate
CID 10421399
tricos-1-en-11-one
CID 146680996
pentacos-1-en-11-one
CID 21420755
pentadec-14-en-7-one
CID 11528685
dec-1-ene;dec-9-enoic acid
CID 87497067
S-hexyl but-3-enethioate
CID 10035351
hexadec-15-en-5-one
CID 91482743
acetic acid;oct-1-ene
CID 159976970
indium(3+);octadec-1-ene;tris(tetradecanoate)
CID 175277283
bis(dodecanamide);hex-1-ene
CID 159337008
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514

Frequently Asked Questions

What is the IUPAC name of S-octyl undec-10-enethioate?
The IUPAC name of S-octyl undec-10-enethioate (CID 101446304) is S-octyl undec-10-enethioate.
What is the SMILES notation for S-octyl undec-10-enethioate?
The canonical SMILES for S-octyl undec-10-enethioate is C=CCCCCCCCCC(=O)SCCCCCCCC.
What is the InChIKey of S-octyl undec-10-enethioate?
The InChIKey is SPEGXLBIKWDHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36OS/c1-3-5-7-9-11-12-13-15-17-19(20)21-18-16-14-10-8-6-4-2/h3H,1,4-18H2,2H3.
What are the key properties of S-octyl undec-10-enethioate?
S-octyl undec-10-enethioate has a molecular weight of 312.56 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-octyl undec-10-enethioate is sourced from PubChem (CID 101446304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).