2-bromo-1,3-bis(ethylsulfanyl)propane

C7H15BrS2 — CID 71445885

IUPAC2-bromo-1,3-bis(ethylsulfanyl)propane
SMILESCCSCC(Br)CSCC
InChIInChI=1S/C7H15BrS2/c1-3-9-5-7(8)6-10-4-2/h7H,3-6H2,1-2H3
InChIKeyOFYMBMDPDJLDOQ-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.26
Rot. Bonds6

About 2-bromo-1,3-bis(ethylsulfanyl)propane

2-bromo-1,3-bis(ethylsulfanyl)propane (PubChem CID 71445885) has the molecular formula C7H15BrS2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-bromo-1,3-bis(ethylsulfanyl)propane.

Molecular Properties

Compound Name2-bromo-1,3-bis(ethylsulfanyl)propane
PubChem CID71445885
Molecular FormulaC7H15BrS2
Molecular Weight243.23 g/mol
Exact Mass241.98
IUPAC Name2-bromo-1,3-bis(ethylsulfanyl)propane
SMILESCCSCC(Br)CSCC
InChIInChI=1S/C7H15BrS2/c1-3-9-5-7(8)6-10-4-2/h7H,3-6H2,1-2H3
InChIKeyOFYMBMDPDJLDOQ-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.26
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 2-bromo-1,3-bis(ethylsulfanyl)propane?
The IUPAC name of 2-bromo-1,3-bis(ethylsulfanyl)propane (CID 71445885) is 2-bromo-1,3-bis(ethylsulfanyl)propane.
What is the SMILES notation for 2-bromo-1,3-bis(ethylsulfanyl)propane?
The canonical SMILES for 2-bromo-1,3-bis(ethylsulfanyl)propane is CCSCC(Br)CSCC.
What is the InChIKey of 2-bromo-1,3-bis(ethylsulfanyl)propane?
The InChIKey is OFYMBMDPDJLDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrS2/c1-3-9-5-7(8)6-10-4-2/h7H,3-6H2,1-2H3.
What are the key properties of 2-bromo-1,3-bis(ethylsulfanyl)propane?
2-bromo-1,3-bis(ethylsulfanyl)propane has a molecular weight of 243.23 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-bis(ethylsulfanyl)propane is sourced from PubChem (CID 71445885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).