1-bromo-4-[(phenyldisulfanyl)methyl]benzene

C13H11BrS2 — CID 14792648

IUPAC1-bromo-4-[(phenyldisulfanyl)methyl]benzene
SMILESBrc1ccc(CSSc2ccccc2)cc1
InChIInChI=1S/C13H11BrS2/c14-12-8-6-11(7-9-12)10-15-16-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyHAVUSTPSGZSKMQ-UHFFFAOYSA-N
MW311.27 g/mol
LogP5.39
Rot. Bonds4

About 1-bromo-4-[(phenyldisulfanyl)methyl]benzene

1-bromo-4-[(phenyldisulfanyl)methyl]benzene (PubChem CID 14792648) has the molecular formula C13H11BrS2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-bromo-4-[(phenyldisulfanyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(phenyldisulfanyl)methyl]benzene
PubChem CID14792648
Molecular FormulaC13H11BrS2
Molecular Weight311.27 g/mol
Exact Mass309.95
IUPAC Name1-bromo-4-[(phenyldisulfanyl)methyl]benzene
SMILESBrc1ccc(CSSc2ccccc2)cc1
InChIInChI=1S/C13H11BrS2/c14-12-8-6-11(7-9-12)10-15-16-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyHAVUSTPSGZSKMQ-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.27
LogP ≤ 55.39
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

(4-Bromophenyl)methanethiol
CID 271218
Benzyl 4-bromophenyl sulfide
CID 4191541
Trans-4,4'-dibromostilbene
CID 7020566
4'-Bromo-4-mercaptobiphenyl
CID 13193704
1-Bromo-4-(2-phenylethenyl)benzene
CID 601389
Trans-1-Bromo-4-styrylbenzene (4)
CID 12245046
1-Bromo-4-[[(4-bromophenyl)methyltrisulfanyl]methyl]benzene
CID 44416192
4-Bromostilbene
CID 5374623
E-(4-(4-bromostyryl)phenyl)(methyl)sulfane
CID 68853205
1-Bromo-4-((methylsulfanyl)methyl)benzene
CID 12587517
1-bromo-2-[(E)-3-[[(E)-3-(2-bromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
CID 44208734
2,4-dibromo-1-[(E)-3-[[(E)-3-(2,4-dibromophenyl)prop-2-enyl]disulfanyl]prop-1-enyl]benzene
CID 44208735

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(phenyldisulfanyl)methyl]benzene?
The IUPAC name of 1-bromo-4-[(phenyldisulfanyl)methyl]benzene (CID 14792648) is 1-bromo-4-[(phenyldisulfanyl)methyl]benzene.
What is the SMILES notation for 1-bromo-4-[(phenyldisulfanyl)methyl]benzene?
The canonical SMILES for 1-bromo-4-[(phenyldisulfanyl)methyl]benzene is Brc1ccc(CSSc2ccccc2)cc1.
What is the InChIKey of 1-bromo-4-[(phenyldisulfanyl)methyl]benzene?
The InChIKey is HAVUSTPSGZSKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrS2/c14-12-8-6-11(7-9-12)10-15-16-13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 1-bromo-4-[(phenyldisulfanyl)methyl]benzene?
1-bromo-4-[(phenyldisulfanyl)methyl]benzene has a molecular weight of 311.27 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(phenyldisulfanyl)methyl]benzene is sourced from PubChem (CID 14792648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).