(cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene

C14H16S3 — CID 143979079

IUPAC(cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene
SMILESC1=CC(CSSSCc2ccccc2)=CCC1
InChIInChI=1S/C14H16S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1,3-5,7-10H,2,6,11-12H2
InChIKeyIEUXJTWBZBJIOT-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.49
Rot. Bonds6

About (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene

(cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene (PubChem CID 143979079) has the molecular formula C14H16S3 and a molecular weight of 280.48 g/mol. Its IUPAC name is (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene.

Molecular Properties

Compound Name(cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene
PubChem CID143979079
Molecular FormulaC14H16S3
Molecular Weight280.48 g/mol
Exact Mass280.04
IUPAC Name(cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene
SMILESC1=CC(CSSSCc2ccccc2)=CCC1
InChIInChI=1S/C14H16S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1,3-5,7-10H,2,6,11-12H2
InChIKeyIEUXJTWBZBJIOT-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene?
The IUPAC name of (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene (CID 143979079) is (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene.
What is the SMILES notation for (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene?
The canonical SMILES for (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene is C1=CC(CSSSCc2ccccc2)=CCC1.
What is the InChIKey of (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene?
The InChIKey is IEUXJTWBZBJIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1,3-5,7-10H,2,6,11-12H2.
What are the key properties of (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene?
(cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene has a molecular weight of 280.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene is sourced from PubChem (CID 143979079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).