4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane

C13H16Br2OS — CID 65004235

IUPAC4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane
SMILESBrCC1(CSc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H16Br2OS/c14-9-13(5-7-16-8-6-13)10-17-12-3-1-11(15)2-4-12/h1-4H,5-10H2
InChIKeyKKQNOSMADFPNHN-UHFFFAOYSA-N
MW380.15 g/mol
LogP4.73
Rot. Bonds4

About 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane

4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane (PubChem CID 65004235) has the molecular formula C13H16Br2OS and a molecular weight of 380.15 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane
PubChem CID65004235
Molecular FormulaC13H16Br2OS
Molecular Weight380.15 g/mol
Exact Mass377.93
IUPAC Name4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane
SMILESBrCC1(CSc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H16Br2OS/c14-9-13(5-7-16-8-6-13)10-17-12-3-1-11(15)2-4-12/h1-4H,5-10H2
InChIKeyKKQNOSMADFPNHN-UHFFFAOYSA-N
XLogP4.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane (CID 65004235) is 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane is BrCC1(CSc2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane?
The InChIKey is KKQNOSMADFPNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2OS/c14-9-13(5-7-16-8-6-13)10-17-12-3-1-11(15)2-4-12/h1-4H,5-10H2.
What are the key properties of 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane?
4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane has a molecular weight of 380.15 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(4-bromophenyl)sulfanylmethyl]oxane is sourced from PubChem (CID 65004235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).