1-bromo-1-propylsulfanylpropane

C6H13BrS — CID 19817694

IUPAC1-bromo-1-propylsulfanylpropane
SMILESCCCSC(Br)CC
InChIInChI=1S/C6H13BrS/c1-3-5-8-6(7)4-2/h6H,3-5H2,1-2H3
InChIKeyDELXFYYBIPDPCL-UHFFFAOYSA-N
MW197.14 g/mol
LogP3.26
Rot. Bonds4

About 1-bromo-1-propylsulfanylpropane

1-bromo-1-propylsulfanylpropane (PubChem CID 19817694) has the molecular formula C6H13BrS and a molecular weight of 197.14 g/mol. Its IUPAC name is 1-bromo-1-propylsulfanylpropane.

Molecular Properties

Compound Name1-bromo-1-propylsulfanylpropane
PubChem CID19817694
Molecular FormulaC6H13BrS
Molecular Weight197.14 g/mol
Exact Mass195.99
IUPAC Name1-bromo-1-propylsulfanylpropane
SMILESCCCSC(Br)CC
InChIInChI=1S/C6H13BrS/c1-3-5-8-6(7)4-2/h6H,3-5H2,1-2H3
InChIKeyDELXFYYBIPDPCL-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.14
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-bromo-1-propylsulfanylpropane?
The IUPAC name of 1-bromo-1-propylsulfanylpropane (CID 19817694) is 1-bromo-1-propylsulfanylpropane.
What is the SMILES notation for 1-bromo-1-propylsulfanylpropane?
The canonical SMILES for 1-bromo-1-propylsulfanylpropane is CCCSC(Br)CC.
What is the InChIKey of 1-bromo-1-propylsulfanylpropane?
The InChIKey is DELXFYYBIPDPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrS/c1-3-5-8-6(7)4-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-bromo-1-propylsulfanylpropane?
1-bromo-1-propylsulfanylpropane has a molecular weight of 197.14 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-propylsulfanylpropane is sourced from PubChem (CID 19817694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).