6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde

C12H12OS2 — CID 10823752

IUPAC6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde
SMILESO=CC1=C(Cc2ccccc2)SCCS1
InChIInChI=1S/C12H12OS2/c13-9-12-11(14-6-7-15-12)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyJFMSMSUZMGULDR-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.12
Rot. Bonds3

About 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde

6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde (PubChem CID 10823752) has the molecular formula C12H12OS2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde.

Molecular Properties

Compound Name6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde
PubChem CID10823752
Molecular FormulaC12H12OS2
Molecular Weight236.36 g/mol
Exact Mass236.03
IUPAC Name6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde
SMILESO=CC1=C(Cc2ccccc2)SCCS1
InChIInChI=1S/C12H12OS2/c13-9-12-11(14-6-7-15-12)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyJFMSMSUZMGULDR-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-methylmethanamine;2-phenylacetaldehyde
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2-benzylcyclobut-2-ene-1-carbaldehyde
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2-benzyl-1,3-thiazol-4-one
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1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
S-benzylsulfanyl methanethioate
CID 173425612
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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde?
The IUPAC name of 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde (CID 10823752) is 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde.
What is the SMILES notation for 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde?
The canonical SMILES for 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde is O=CC1=C(Cc2ccccc2)SCCS1.
What is the InChIKey of 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde?
The InChIKey is JFMSMSUZMGULDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS2/c13-9-12-11(14-6-7-15-12)8-10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde?
6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde has a molecular weight of 236.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2,3-dihydro-1,4-dithiine-5-carbaldehyde is sourced from PubChem (CID 10823752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).