2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole

C12H13BrN2S2 — CID 79206711

IUPAC2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(CSc2ccccc2)s1
InChIInChI=1S/C12H13BrN2S2/c1-2-10(13)12-15-14-11(17-12)8-16-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyCIYKLCCIVKQSQF-UHFFFAOYSA-N
MW329.29 g/mol
LogP4.68
Rot. Bonds5

About 2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole

2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole (PubChem CID 79206711) has the molecular formula C12H13BrN2S2 and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
PubChem CID79206711
Molecular FormulaC12H13BrN2S2
Molecular Weight329.29 g/mol
Exact Mass327.97
IUPAC Name2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(CSc2ccccc2)s1
InChIInChI=1S/C12H13BrN2S2/c1-2-10(13)12-15-14-11(17-12)8-16-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyCIYKLCCIVKQSQF-UHFFFAOYSA-N
XLogP4.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole (CID 79206711) is 2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole is CCC(Br)c1nnc(CSc2ccccc2)s1.
What is the InChIKey of 2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
The InChIKey is CIYKLCCIVKQSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S2/c1-2-10(13)12-15-14-11(17-12)8-16-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of 2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole?
2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole has a molecular weight of 329.29 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 79206711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).