2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol

C9H10BrNS2 — CID 103074209

IUPAC2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSc1ncccc1Br
InChIInChI=1S/C9H10BrNS2/c1-7(5-12)6-13-9-8(10)3-2-4-11-9/h2-4,12H,1,5-6H2
InChIKeyWTUCAZIIRUHPEJ-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.42
Rot. Bonds4

About 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol

2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol (PubChem CID 103074209) has the molecular formula C9H10BrNS2 and a molecular weight of 276.22 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol
PubChem CID103074209
Molecular FormulaC9H10BrNS2
Molecular Weight276.22 g/mol
Exact Mass274.94
IUPAC Name2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSc1ncccc1Br
InChIInChI=1S/C9H10BrNS2/c1-7(5-12)6-13-9-8(10)3-2-4-11-9/h2-4,12H,1,5-6H2
InChIKeyWTUCAZIIRUHPEJ-UHFFFAOYSA-N
XLogP3.42
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol (CID 103074209) is 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol is C=C(CS)CSc1ncccc1Br.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol?
The InChIKey is WTUCAZIIRUHPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS2/c1-7(5-12)6-13-9-8(10)3-2-4-11-9/h2-4,12H,1,5-6H2.
What are the key properties of 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol?
2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol has a molecular weight of 276.22 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)sulfanylmethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103074209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).