4-benzyl-3H-dithiole

C10H10S2 — CID 172792963

IUPAC4-benzyl-3H-dithiole
SMILESC1=C(Cc2ccccc2)CSS1
InChIInChI=1S/C10H10S2/c1-2-4-9(5-3-1)6-10-7-11-12-8-10/h1-5,7H,6,8H2
InChIKeyPVAPRZMKXNRIAH-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.51
Rot. Bonds2

About 4-benzyl-3H-dithiole

4-benzyl-3H-dithiole (PubChem CID 172792963) has the molecular formula C10H10S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-benzyl-3H-dithiole.

Molecular Properties

Compound Name4-benzyl-3H-dithiole
PubChem CID172792963
Molecular FormulaC10H10S2
Molecular Weight194.32 g/mol
Exact Mass194.02
IUPAC Name4-benzyl-3H-dithiole
SMILESC1=C(Cc2ccccc2)CSS1
InChIInChI=1S/C10H10S2/c1-2-4-9(5-3-1)6-10-7-11-12-8-10/h1-5,7H,6,8H2
InChIKeyPVAPRZMKXNRIAH-UHFFFAOYSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1,4-dibenzylbenzene;ethane
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1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
4-benzylcyclohexa-1,3-dien-1-ol
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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3H-dithiole?
The IUPAC name of 4-benzyl-3H-dithiole (CID 172792963) is 4-benzyl-3H-dithiole.
What is the SMILES notation for 4-benzyl-3H-dithiole?
The canonical SMILES for 4-benzyl-3H-dithiole is C1=C(Cc2ccccc2)CSS1.
What is the InChIKey of 4-benzyl-3H-dithiole?
The InChIKey is PVAPRZMKXNRIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S2/c1-2-4-9(5-3-1)6-10-7-11-12-8-10/h1-5,7H,6,8H2.
What are the key properties of 4-benzyl-3H-dithiole?
4-benzyl-3H-dithiole has a molecular weight of 194.32 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3H-dithiole is sourced from PubChem (CID 172792963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).