1-amino-3-hydroxybutane-2-thione

C4H9NOS — CID 91494041

IUPAC1-amino-3-hydroxybutane-2-thione
SMILESCC(O)C(=S)CN
InChIInChI=1S/C4H9NOS/c1-3(6)4(7)2-5/h3,6H,2,5H2,1H3
InChIKeyJOGQLXDULDDBKB-UHFFFAOYSA-N
MW119.19 g/mol
LogP-0.30
Rot. Bonds2

About 1-amino-3-hydroxybutane-2-thione

1-amino-3-hydroxybutane-2-thione (PubChem CID 91494041) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is 1-amino-3-hydroxybutane-2-thione.

Molecular Properties

Compound Name1-amino-3-hydroxybutane-2-thione
PubChem CID91494041
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC Name1-amino-3-hydroxybutane-2-thione
SMILESCC(O)C(=S)CN
InChIInChI=1S/C4H9NOS/c1-3(6)4(7)2-5/h3,6H,2,5H2,1H3
InChIKeyJOGQLXDULDDBKB-UHFFFAOYSA-N
XLogP-0.30
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-hydroxypentane-3-thione
CID 57298305
ethyl 4-hydroxy-3-sulfanylidenepentanoate
CID 57254459
aminomethyl-dihydroxy-methylphosphanium
CID 6395030
4-hydroxypentanethioamide
CID 57055107
carbamodithioic acid;propan-2-ol
CID 71434937
2-aminoacetic acid;ethane-1,2-diamine;2-hydroxypropanoic acid
CID 174737478
2-amino-N-[2-(2-hydroxypropanethioylamino)-2-oxoethyl]acetamide
CID 91537791
(2-aminoacetyl) 2-hydroxypropanoate
CID 87499262
potassium;1-aminopropan-2-ol;hydroxide
CID 175114009
tetrakis(aminomethyl-dihydroxy-methylphosphanium);manganese;tetrahydrate
CID 6395069
propane-1,3-diamine;bis(propan-2-ol)
CID 87899449
(2-aminoacetyl) 2-hydroxypropanoate;copper
CID 87635817

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-hydroxybutane-2-thione?
The IUPAC name of 1-amino-3-hydroxybutane-2-thione (CID 91494041) is 1-amino-3-hydroxybutane-2-thione.
What is the SMILES notation for 1-amino-3-hydroxybutane-2-thione?
The canonical SMILES for 1-amino-3-hydroxybutane-2-thione is CC(O)C(=S)CN.
What is the InChIKey of 1-amino-3-hydroxybutane-2-thione?
The InChIKey is JOGQLXDULDDBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-3(6)4(7)2-5/h3,6H,2,5H2,1H3.
What are the key properties of 1-amino-3-hydroxybutane-2-thione?
1-amino-3-hydroxybutane-2-thione has a molecular weight of 119.19 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-hydroxybutane-2-thione is sourced from PubChem (CID 91494041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).