4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol

C11H17NO4S — CID 171881446

IUPAC4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol
SMILESNCCC(O)C(O)c1csc(C2OCCO2)c1
InChIInChI=1S/C11H17NO4S/c12-2-1-8(13)10(14)7-5-9(17-6-7)11-15-3-4-16-11/h5-6,8,10-11,13-14H,1-4,12H2
InChIKeyHTZCIDDAXKQNKQ-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.54
Rot. Bonds5

About 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol

4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol (PubChem CID 171881446) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol
PubChem CID171881446
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol
SMILESNCCC(O)C(O)c1csc(C2OCCO2)c1
InChIInChI=1S/C11H17NO4S/c12-2-1-8(13)10(14)7-5-9(17-6-7)11-15-3-4-16-11/h5-6,8,10-11,13-14H,1-4,12H2
InChIKeyHTZCIDDAXKQNKQ-UHFFFAOYSA-N
XLogP0.54
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2,3-dihydroxypropyl]acetamide
CID 170830247
4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile
CID 171880737
4-amino-1-(1-benzothiophen-6-yl)butane-1,2-diol
CID 171881402
4-chloro-1-[5-(hydroxymethyl)thiophen-3-yl]butane-1,2-diol
CID 171893230
4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
CID 171880952
2-[4-bromo-2-[[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-hydroxymethyl]phenyl]ethanol;[5-bromo-2-(2-hydroxyethyl)phenyl]-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]methanone
CID 161029245
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171881450
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881491
5-(4-amino-1,2-dihydroxybutyl)-3-methyl-1H-pyridin-2-one
CID 171881026
4-amino-1-(1-methylpyrazol-4-yl)butane-1,2-diol
CID 171880658

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol?
The IUPAC name of 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol (CID 171881446) is 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol.
What is the SMILES notation for 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol?
The canonical SMILES for 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol is NCCC(O)C(O)c1csc(C2OCCO2)c1.
What is the InChIKey of 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol?
The InChIKey is HTZCIDDAXKQNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c12-2-1-8(13)10(14)7-5-9(17-6-7)11-15-3-4-16-11/h5-6,8,10-11,13-14H,1-4,12H2.
What are the key properties of 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol?
4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol has a molecular weight of 259.33 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]butane-1,2-diol is sourced from PubChem (CID 171881446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).