S-octadecyl butanethioate;trimethylstannane

C25H54OSSn — CID 173446617

IUPACS-octadecyl butanethioate;trimethylstannane
SMILESCCCCCCCCCCCCCCCCCCSC(=O)CCC.C[SnH](C)C
InChIInChI=1S/C22H44OS.3CH3.Sn.H/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2;;;;;/h3-21H2,1-2H3;3*1H3;;
InChIKeyYXTNKRLKTDGSNO-UHFFFAOYSA-N
MW521.48 g/mol
LogP9.41
Rot. Bonds19

About S-octadecyl butanethioate;trimethylstannane

S-octadecyl butanethioate;trimethylstannane (PubChem CID 173446617) has the molecular formula C25H54OSSn and a molecular weight of 521.48 g/mol. Its IUPAC name is S-octadecyl butanethioate;trimethylstannane.

Molecular Properties

Compound NameS-octadecyl butanethioate;trimethylstannane
PubChem CID173446617
Molecular FormulaC25H54OSSn
Molecular Weight521.48 g/mol
Exact Mass522.29
IUPAC NameS-octadecyl butanethioate;trimethylstannane
SMILESCCCCCCCCCCCCCCCCCCSC(=O)CCC.C[SnH](C)C
InChIInChI=1S/C22H44OS.3CH3.Sn.H/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2;;;;;/h3-21H2,1-2H3;3*1H3;;
InChIKeyYXTNKRLKTDGSNO-UHFFFAOYSA-N
XLogP9.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 59.41
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'}

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Related Compounds

S-butyl nonanethioate
CID 10421399
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700
S-octyl undec-10-enethioate
CID 101446304
S-hexyl prop-2-enethioate
CID 57039086
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-dodecyl 3-phenylpropanethioate
CID 11493723
CID 171486086
CID 171486086
S-(2-aminoethyl) butanethioate;hydrochloride
CID 170992696
octyl nonanedithioate
CID 3826272
S-butyl 6-bromohexanethioate
CID 11346169

Frequently Asked Questions

What is the IUPAC name of S-octadecyl butanethioate;trimethylstannane?
The IUPAC name of S-octadecyl butanethioate;trimethylstannane (CID 173446617) is S-octadecyl butanethioate;trimethylstannane.
What is the SMILES notation for S-octadecyl butanethioate;trimethylstannane?
The canonical SMILES for S-octadecyl butanethioate;trimethylstannane is CCCCCCCCCCCCCCCCCCSC(=O)CCC.C[SnH](C)C.
What is the InChIKey of S-octadecyl butanethioate;trimethylstannane?
The InChIKey is YXTNKRLKTDGSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44OS.3CH3.Sn.H/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2;;;;;/h3-21H2,1-2H3;3*1H3;;.
What are the key properties of S-octadecyl butanethioate;trimethylstannane?
S-octadecyl butanethioate;trimethylstannane has a molecular weight of 521.48 g/mol, XLogP of 9.41, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-octadecyl butanethioate;trimethylstannane is sourced from PubChem (CID 173446617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).