S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate

C9H11BrO3S2 — CID 170823290

IUPACS-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(Br)s1
InChIInChI=1S/C9H11BrO3S2/c1-5(11)14-4-6(12)9(13)7-2-3-8(10)15-7/h2-3,6,9,12-13H,4H2,1H3
InChIKeyGXKHTBBQSITMKN-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.18
Rot. Bonds4

About S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170823290) has the molecular formula C9H11BrO3S2 and a molecular weight of 311.22 g/mol. Its IUPAC name is S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170823290
Molecular FormulaC9H11BrO3S2
Molecular Weight311.22 g/mol
Exact Mass309.93
IUPAC NameS-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(Br)s1
InChIInChI=1S/C9H11BrO3S2/c1-5(11)14-4-6(12)9(13)7-2-3-8(10)15-7/h2-3,6,9,12-13H,4H2,1H3
InChIKeyGXKHTBBQSITMKN-UHFFFAOYSA-N
XLogP2.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate (CID 170823290) is S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(Br)s1.
What is the InChIKey of S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is GXKHTBBQSITMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S2/c1-5(11)14-4-6(12)9(13)7-2-3-8(10)15-7/h2-3,6,9,12-13H,4H2,1H3.
What are the key properties of S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 311.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-bromothiophen-2-yl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170823290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).