bromo-diethyl-prop-2-ynyl-λ4-sulfane

C7H13BrS — CID 156697554

IUPACbromo-diethyl-prop-2-ynyl-λ4-sulfane
SMILESC#CCS(Br)(CC)CC
InChIInChI=1S/C7H13BrS/c1-4-7-9(8,5-2)6-3/h1H,5-7H2,2-3H3
InChIKeyTYECEHMEBKDDDU-UHFFFAOYSA-N
MW209.15 g/mol
LogP2.77
Rot. Bonds3

About bromo-diethyl-prop-2-ynyl-λ4-sulfane

bromo-diethyl-prop-2-ynyl-λ4-sulfane (PubChem CID 156697554) has the molecular formula C7H13BrS and a molecular weight of 209.15 g/mol. Its IUPAC name is bromo-diethyl-prop-2-ynyl-λ4-sulfane.

Molecular Properties

Compound Namebromo-diethyl-prop-2-ynyl-λ4-sulfane
PubChem CID156697554
Molecular FormulaC7H13BrS
Molecular Weight209.15 g/mol
Exact Mass207.99
IUPAC Namebromo-diethyl-prop-2-ynyl-λ4-sulfane
SMILESC#CCS(Br)(CC)CC
InChIInChI=1S/C7H13BrS/c1-4-7-9(8,5-2)6-3/h1H,5-7H2,2-3H3
InChIKeyTYECEHMEBKDDDU-UHFFFAOYSA-N
XLogP2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromo-diethyl-prop-2-ynyl-λ4-sulfane?
The IUPAC name of bromo-diethyl-prop-2-ynyl-λ4-sulfane (CID 156697554) is bromo-diethyl-prop-2-ynyl-λ4-sulfane.
What is the SMILES notation for bromo-diethyl-prop-2-ynyl-λ4-sulfane?
The canonical SMILES for bromo-diethyl-prop-2-ynyl-λ4-sulfane is C#CCS(Br)(CC)CC.
What is the InChIKey of bromo-diethyl-prop-2-ynyl-λ4-sulfane?
The InChIKey is TYECEHMEBKDDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrS/c1-4-7-9(8,5-2)6-3/h1H,5-7H2,2-3H3.
What are the key properties of bromo-diethyl-prop-2-ynyl-λ4-sulfane?
bromo-diethyl-prop-2-ynyl-λ4-sulfane has a molecular weight of 209.15 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-diethyl-prop-2-ynyl-λ4-sulfane is sourced from PubChem (CID 156697554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).