benzylsulfanylmethanedithioic acid;propanoic acid

C11H14O2S3 — CID 159530918

IUPACbenzylsulfanylmethanedithioic acid;propanoic acid
SMILESCCC(=O)O.S=C(S)SCc1ccccc1
InChIInChI=1S/C8H8S3.C3H6O2/c9-8(10)11-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2,(H,9,10);2H2,1H3,(H,4,5)
InChIKeyMCZGJFNXTWNHIJ-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.62
Rot. Bonds3

About benzylsulfanylmethanedithioic acid;propanoic acid

benzylsulfanylmethanedithioic acid;propanoic acid (PubChem CID 159530918) has the molecular formula C11H14O2S3 and a molecular weight of 274.43 g/mol. Its IUPAC name is benzylsulfanylmethanedithioic acid;propanoic acid.

Molecular Properties

Compound Namebenzylsulfanylmethanedithioic acid;propanoic acid
PubChem CID159530918
Molecular FormulaC11H14O2S3
Molecular Weight274.43 g/mol
Exact Mass274.02
IUPAC Namebenzylsulfanylmethanedithioic acid;propanoic acid
SMILESCCC(=O)O.S=C(S)SCc1ccccc1
InChIInChI=1S/C8H8S3.C3H6O2/c9-8(10)11-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2,(H,9,10);2H2,1H3,(H,4,5)
InChIKeyMCZGJFNXTWNHIJ-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-benzyl ethanethioate;propanoic acid
CID 157378732
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
4-benzylsulfanylcarbothioylsulfanylbutan-2-one
CID 102293756
2-phenylethanol;propanoic acid
CID 70495468
3-phenylpropylsulfanylmethanedithioic acid
CID 88779930
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
(benzylsulfanylcarbothioylamino)-(dithiocarboxyamino)-diethoxyphosphanium
CID 175735656
O-butyl benzylsulfanylmethanethioate
CID 22192
CID 175443473
CID 175443473
(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
CID 175161821
benzyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 12064358

Frequently Asked Questions

What is the IUPAC name of benzylsulfanylmethanedithioic acid;propanoic acid?
The IUPAC name of benzylsulfanylmethanedithioic acid;propanoic acid (CID 159530918) is benzylsulfanylmethanedithioic acid;propanoic acid.
What is the SMILES notation for benzylsulfanylmethanedithioic acid;propanoic acid?
The canonical SMILES for benzylsulfanylmethanedithioic acid;propanoic acid is CCC(=O)O.S=C(S)SCc1ccccc1.
What is the InChIKey of benzylsulfanylmethanedithioic acid;propanoic acid?
The InChIKey is MCZGJFNXTWNHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S3.C3H6O2/c9-8(10)11-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2,(H,9,10);2H2,1H3,(H,4,5).
What are the key properties of benzylsulfanylmethanedithioic acid;propanoic acid?
benzylsulfanylmethanedithioic acid;propanoic acid has a molecular weight of 274.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanylmethanedithioic acid;propanoic acid is sourced from PubChem (CID 159530918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).