S-benzylsulfanyl methanethioate

C8H8OS2 — CID 173425612

IUPACS-benzylsulfanyl methanethioate
SMILESO=CSSCc1ccccc1
InChIInChI=1S/C8H8OS2/c9-7-11-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyUMPQPCISGOWILR-UHFFFAOYSA-N
MW184.29 g/mol
LogP2.76
Rot. Bonds4

About S-benzylsulfanyl methanethioate

S-benzylsulfanyl methanethioate (PubChem CID 173425612) has the molecular formula C8H8OS2 and a molecular weight of 184.29 g/mol. Its IUPAC name is S-benzylsulfanyl methanethioate.

Molecular Properties

Compound NameS-benzylsulfanyl methanethioate
PubChem CID173425612
Molecular FormulaC8H8OS2
Molecular Weight184.29 g/mol
Exact Mass184.00
IUPAC NameS-benzylsulfanyl methanethioate
SMILESO=CSSCc1ccccc1
InChIInChI=1S/C8H8OS2/c9-7-11-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyUMPQPCISGOWILR-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-(benzyldisulfanyl)propanal
CID 21471211
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084
2-(benzyldisulfanyl)ethylbenzene
CID 88836915
(nitrodisulfanyl)methylbenzene
CID 175313203
lithium;hydride;2-phenylacetaldehyde
CID 173089556
trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate
CID 175857354
4-benzylsulfanylazetidine-2-carbaldehyde
CID 174385800
(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene
CID 56611271
S-benzylthiohydroxylamine
CID 14664407
benzyl thiohypochlorite
CID 11332618
N,N-dimethylmethanamine;2-phenylacetaldehyde
CID 87974312

Frequently Asked Questions

What is the IUPAC name of S-benzylsulfanyl methanethioate?
The IUPAC name of S-benzylsulfanyl methanethioate (CID 173425612) is S-benzylsulfanyl methanethioate.
What is the SMILES notation for S-benzylsulfanyl methanethioate?
The canonical SMILES for S-benzylsulfanyl methanethioate is O=CSSCc1ccccc1.
What is the InChIKey of S-benzylsulfanyl methanethioate?
The InChIKey is UMPQPCISGOWILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8OS2/c9-7-11-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of S-benzylsulfanyl methanethioate?
S-benzylsulfanyl methanethioate has a molecular weight of 184.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzylsulfanyl methanethioate is sourced from PubChem (CID 173425612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).