3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol

C7H17NO3S — CID 79670793

IUPAC3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol
SMILESCC(N)C(CO)SCC(O)CO
InChIInChI=1S/C7H17NO3S/c1-5(8)7(3-10)12-4-6(11)2-9/h5-7,9-11H,2-4,8H2,1H3
InChIKeyJKYQLEPRFKCTPY-UHFFFAOYSA-N
MW195.28 g/mol
LogP-1.22
Rot. Bonds6

About 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol

3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol (PubChem CID 79670793) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol
PubChem CID79670793
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol
SMILESCC(N)C(CO)SCC(O)CO
InChIInChI=1S/C7H17NO3S/c1-5(8)7(3-10)12-4-6(11)2-9/h5-7,9-11H,2-4,8H2,1H3
InChIKeyJKYQLEPRFKCTPY-UHFFFAOYSA-N
XLogP-1.22
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-2-aminopropyl]sulfanylpropane-1,2-diol
CID 104889279
2-(2,3-dihydroxypropylsulfanyl)-N'-hydroxypropanimidamide
CID 79682607
3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682481
3-amino-2-(3-methoxypropylsulfanyl)butan-1-ol
CID 64899616
3-[(2R)-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 106933414
3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682385
4-aminopentane-1,2-diol
CID 12701364
3-amino-4-methoxy-2-(2-methylpropylsulfanyl)butan-1-ol
CID 114369839
3-amino-3-cyclopropyl-2-(2-methylpropylsulfanyl)propan-1-ol
CID 114369842
3-(1-phenylethylsulfanyl)propane-1,2-diol
CID 79682648
methanethiol;propane-1,2,3-triol
CID 19920877
2-amino-4-(2,3-dihydroxypropylsulfanyl)-2-methylpentanenitrile
CID 79671528

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol (CID 79670793) is 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol is CC(N)C(CO)SCC(O)CO.
What is the InChIKey of 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol?
The InChIKey is JKYQLEPRFKCTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-5(8)7(3-10)12-4-6(11)2-9/h5-7,9-11H,2-4,8H2,1H3.
What are the key properties of 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol?
3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol has a molecular weight of 195.28 g/mol, XLogP of -1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-hydroxybutan-2-yl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 79670793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).