methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate

C9H13NO4S2 — CID 171874179

IUPACmethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(O)C(O)CCS)n1
InChIInChI=1S/C9H13NO4S2/c1-14-9(13)5-4-16-8(10-5)7(12)6(11)2-3-15/h4,6-7,11-12,15H,2-3H2,1H3
InChIKeySSOBCWFAVKNEFB-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.64
Rot. Bonds5

About methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate

methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate (PubChem CID 171874179) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
PubChem CID171874179
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Namemethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(O)C(O)CCS)n1
InChIInChI=1S/C9H13NO4S2/c1-14-9(13)5-4-16-8(10-5)7(12)6(11)2-3-15/h4,6-7,11-12,15H,2-3H2,1H3
InChIKeySSOBCWFAVKNEFB-UHFFFAOYSA-N
XLogP0.64
TPSA79.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate (CID 171874179) is methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(O)C(O)CCS)n1.
What is the InChIKey of methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SSOBCWFAVKNEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S2/c1-14-9(13)5-4-16-8(10-5)7(12)6(11)2-3-15/h4,6-7,11-12,15H,2-3H2,1H3.
What are the key properties of methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate?
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171874179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).