3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane

C14H18O2S3 — CID 58059258

IUPAC3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane
SMILESC=C1CSCC(CS(=O)(=O)c2ccccc2)CSC1
InChIInChI=1S/C14H18O2S3/c1-12-7-17-9-13(10-18-8-12)11-19(15,16)14-5-3-2-4-6-14/h2-6,13H,1,7-11H2
InChIKeyMKBCRQNEZUEXOR-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.11
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane

3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane (PubChem CID 58059258) has the molecular formula C14H18O2S3 and a molecular weight of 314.50 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane
PubChem CID58059258
Molecular FormulaC14H18O2S3
Molecular Weight314.50 g/mol
Exact Mass314.05
IUPAC Name3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane
SMILESC=C1CSCC(CS(=O)(=O)c2ccccc2)CSC1
InChIInChI=1S/C14H18O2S3/c1-12-7-17-9-13(10-18-8-12)11-19(15,16)14-5-3-2-4-6-14/h2-6,13H,1,7-11H2
InChIKeyMKBCRQNEZUEXOR-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide
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(1S,2S,3S,4R)-2-(benzenesulfonylmethyl)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptane
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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane?
The IUPAC name of 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane (CID 58059258) is 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane?
The canonical SMILES for 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane is C=C1CSCC(CS(=O)(=O)c2ccccc2)CSC1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane?
The InChIKey is MKBCRQNEZUEXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S3/c1-12-7-17-9-13(10-18-8-12)11-19(15,16)14-5-3-2-4-6-14/h2-6,13H,1,7-11H2.
What are the key properties of 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane?
3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane has a molecular weight of 314.50 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane is sourced from PubChem (CID 58059258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).