(3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide

C10H15NO4S — CID 143339369

IUPAC(3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide
SMILESC=C(NC(=S)C1O[C@H](CO)C[C@@H]1O)C(C)=O
InChIInChI=1S/C10H15NO4S/c1-5(6(2)13)11-10(16)9-8(14)3-7(4-12)15-9/h7-9,12,14H,1,3-4H2,2H3,(H,11,16)/t7-,8-,9?/m0/s1
InChIKeyIHFDMALUSFUOFZ-JVIMKECRSA-N
MW245.30 g/mol
LogP-0.48
Rot. Bonds4

About (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide

(3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide (PubChem CID 143339369) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide.

Molecular Properties

Compound Name(3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide
PubChem CID143339369
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name(3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide
SMILESC=C(NC(=S)C1O[C@H](CO)C[C@@H]1O)C(C)=O
InChIInChI=1S/C10H15NO4S/c1-5(6(2)13)11-10(16)9-8(14)3-7(4-12)15-9/h7-9,12,14H,1,3-4H2,2H3,(H,11,16)/t7-,8-,9?/m0/s1
InChIKeyIHFDMALUSFUOFZ-JVIMKECRSA-N
XLogP-0.48
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
CID 14331766
N-[(3R,4R,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 14865842
N-[(2R,3S,4S,6S)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 129406201
CID 89009829
CID 89009829
(2S,3R,5S)-2-ethenyl-5-(hydroxymethyl)oxolan-3-ol
CID 130917823
N-[4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 118494513
(4S)-7-(hydroxymethyl)oxepane-2,4,5-triol
CID 163289126
(3S,4S,6S)-2-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 89318035
ethane;6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 143276488
N'-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]ethanimidamide
CID 123994140
6-(hydroxymethyl)-2-methylsulfanyloxane-3,4-diol
CID 123678113
(2S,3S,4S,6R)-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 93090180

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide?
The IUPAC name of (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide (CID 143339369) is (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide.
What is the SMILES notation for (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide?
The canonical SMILES for (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide is C=C(NC(=S)C1O[C@H](CO)C[C@@H]1O)C(C)=O.
What is the InChIKey of (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide?
The InChIKey is IHFDMALUSFUOFZ-JVIMKECRSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-5(6(2)13)11-10(16)9-8(14)3-7(4-12)15-9/h7-9,12,14H,1,3-4H2,2H3,(H,11,16)/t7-,8-,9?/m0/s1.
What are the key properties of (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide?
(3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide has a molecular weight of 245.30 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-hydroxy-5-(hydroxymethyl)-N-(3-oxobut-1-en-2-yl)oxolane-2-carbothioamide is sourced from PubChem (CID 143339369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).