S-benzyl dodecanethioate;S-benzyl tetradecanethioate

C40H64O2S2 — CID 161441582

IUPACS-benzyl dodecanethioate;S-benzyl tetradecanethioate
SMILESCCCCCCCCCCCC(=O)SCc1ccccc1.CCCCCCCCCCCCCC(=O)SCc1ccccc1
InChIInChI=1S/C21H34OS.C19H30OS/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20;1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h12-14,16-17H,2-11,15,18-19H2,1H3;10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyVZIMKFWVJUPAFQ-UHFFFAOYSA-N
MW641.08 g/mol
LogP13.51
Rot. Bonds26

About S-benzyl dodecanethioate;S-benzyl tetradecanethioate

S-benzyl dodecanethioate;S-benzyl tetradecanethioate (PubChem CID 161441582) has the molecular formula C40H64O2S2 and a molecular weight of 641.08 g/mol. Its IUPAC name is S-benzyl dodecanethioate;S-benzyl tetradecanethioate.

Molecular Properties

Compound NameS-benzyl dodecanethioate;S-benzyl tetradecanethioate
PubChem CID161441582
Molecular FormulaC40H64O2S2
Molecular Weight641.08 g/mol
Exact Mass640.43
IUPAC NameS-benzyl dodecanethioate;S-benzyl tetradecanethioate
SMILESCCCCCCCCCCCC(=O)SCc1ccccc1.CCCCCCCCCCCCCC(=O)SCc1ccccc1
InChIInChI=1S/C21H34OS.C19H30OS/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20;1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h12-14,16-17H,2-11,15,18-19H2,1H3;10-12,14-15H,2-9,13,16-17H2,1H3
InChIKeyVZIMKFWVJUPAFQ-UHFFFAOYSA-N
XLogP13.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dodecyl 4-phenylbutanethioate
CID 135007295
[(Z)-2-benzylsulfanyloct-1-enyl]benzene
CID 11358816
S-dodecyl 3-phenylpropanethioate
CID 11493723
1-phenylheptadecan-2-one
CID 12920609
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
N'-benzylhexadecanehydrazide
CID 154391297
acridine;S-ethyl octanethioate
CID 174426267
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
benzylsulfanylcarbamoylazanium;tetradecanoate
CID 135597261
decane;phthalic acid
CID 158763790
heptanoic acid;methane;phenylmethanamine
CID 158877001
N-(2-phenylacetyl)octadecanamide
CID 175258087

Frequently Asked Questions

What is the IUPAC name of S-benzyl dodecanethioate;S-benzyl tetradecanethioate?
The IUPAC name of S-benzyl dodecanethioate;S-benzyl tetradecanethioate (CID 161441582) is S-benzyl dodecanethioate;S-benzyl tetradecanethioate.
What is the SMILES notation for S-benzyl dodecanethioate;S-benzyl tetradecanethioate?
The canonical SMILES for S-benzyl dodecanethioate;S-benzyl tetradecanethioate is CCCCCCCCCCCC(=O)SCc1ccccc1.CCCCCCCCCCCCCC(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl dodecanethioate;S-benzyl tetradecanethioate?
The InChIKey is VZIMKFWVJUPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34OS.C19H30OS/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20;1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h12-14,16-17H,2-11,15,18-19H2,1H3;10-12,14-15H,2-9,13,16-17H2,1H3.
What are the key properties of S-benzyl dodecanethioate;S-benzyl tetradecanethioate?
S-benzyl dodecanethioate;S-benzyl tetradecanethioate has a molecular weight of 641.08 g/mol, XLogP of 13.51, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl dodecanethioate;S-benzyl tetradecanethioate is sourced from PubChem (CID 161441582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).