S-benzyl dodecanethioate

C19H30OS — CID 12969825

IUPACS-benzyl dodecanethioate
SMILESCCCCCCCCCCCC(=O)SCc1ccccc1
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyVXPYPQZHBHLOLN-UHFFFAOYSA-N
MW306.51 g/mol
LogP6.37
Rot. Bonds12

About S-benzyl dodecanethioate

S-benzyl dodecanethioate (PubChem CID 12969825) has the molecular formula C19H30OS and a molecular weight of 306.51 g/mol. Its IUPAC name is S-benzyl dodecanethioate.

Molecular Properties

Compound NameS-benzyl dodecanethioate
PubChem CID12969825
Molecular FormulaC19H30OS
Molecular Weight306.51 g/mol
Exact Mass306.20
IUPAC NameS-benzyl dodecanethioate
SMILESCCCCCCCCCCCC(=O)SCc1ccccc1
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyVXPYPQZHBHLOLN-UHFFFAOYSA-N
XLogP6.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 56.37
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-methyl thiobenzoate
CID 80024
2-(Methylsulfanyl)-1-phenylethan-1-one
CID 220651
2-(Ethylthio)-1-phenylethan-1-one
CID 82507
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
1-(Benzylthio)acetone
CID 82472
Isothiochroman-3-one
CID 13145364
5-Benzyl-3-sec-butyl-dihydro-thiophen-2-one
CID 10014925
cis-2,6-Diphenyl-4-tetrahydrothiopyranone
CID 763695
Dimethyl(beta-oxophenethyl)sulphonium bromide
CID 213007
S-Propyl benzenecarbothioate
CID 236461
S-benzyl ethanethioate
CID 10920881
Benzenecarbothioic acid, S-ethyl ester
CID 480027

Frequently Asked Questions

What is the IUPAC name of S-benzyl dodecanethioate?
The IUPAC name of S-benzyl dodecanethioate (CID 12969825) is S-benzyl dodecanethioate.
What is the SMILES notation for S-benzyl dodecanethioate?
The canonical SMILES for S-benzyl dodecanethioate is CCCCCCCCCCCC(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl dodecanethioate?
The InChIKey is VXPYPQZHBHLOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3.
What are the key properties of S-benzyl dodecanethioate?
S-benzyl dodecanethioate has a molecular weight of 306.51 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl dodecanethioate is sourced from PubChem (CID 12969825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).