N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide

C9H15NO5S — CID 163945969

IUPACN-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide
SMILESO=C(CCS)NC1=COC(CO)[C@@H](O)C1O
InChIInChI=1S/C9H15NO5S/c11-3-6-9(14)8(13)5(4-15-6)10-7(12)1-2-16/h4,6,8-9,11,13-14,16H,1-3H2,(H,10,12)/t6?,8?,9-/m1/s1
InChIKeyRVCAAARACLKKJJ-KPIFQKDSSA-N
MW249.29 g/mol
LogP-1.62
Rot. Bonds4

About N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide

N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide (PubChem CID 163945969) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide
PubChem CID163945969
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC NameN-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide
SMILESO=C(CCS)NC1=COC(CO)[C@@H](O)C1O
InChIInChI=1S/C9H15NO5S/c11-3-6-9(14)8(13)5(4-15-6)10-7(12)1-2-16/h4,6,8-9,11,13-14,16H,1-3H2,(H,10,12)/t6?,8?,9-/m1/s1
InChIKeyRVCAAARACLKKJJ-KPIFQKDSSA-N
XLogP-1.62
TPSA99.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide
CID 6420194
1-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]ethanone
CID 101132991
(2R,3S,4S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3,4,5-triol
CID 24885981
3-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)propanamide
CID 107034267
(2S,3S,4R,5R,6S)-5-(chloroamino)-2-(hydroxymethyl)-3,6-dimethyloxan-4-ol;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]acetamide;N-[(2S,3R,4R,5S,6S)-4-hydroxy-6-(hydroxymethyl)-2,5-dimethyloxan-3-yl]-3-sulfanylpropanamide
CID 159305594
N-(aminomethyl)-3-sulfanylpropanamide
CID 117126503
(5E,8E,11E,14E,17Z)-N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-hydroxy-2H-pyrimidin-4-yl]icosa-5,8,11,14,17-pentaenamide
CID 155377486
N-(2,5-dimethoxy-4-methylphenyl)-3-sulfanylpropanamide
CID 115167651
N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide
CID 130616046
2-sulfanyl-N-[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138986916
2-sulfanyl-N-[(2S,3R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123446694
glucopyranosyl radical
CID 57450511

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide?
The IUPAC name of N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide (CID 163945969) is N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide?
The canonical SMILES for N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide is O=C(CCS)NC1=COC(CO)[C@@H](O)C1O.
What is the InChIKey of N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide?
The InChIKey is RVCAAARACLKKJJ-KPIFQKDSSA-N. The full InChI is InChI=1S/C9H15NO5S/c11-3-6-9(14)8(13)5(4-15-6)10-7(12)1-2-16/h4,6,8-9,11,13-14,16H,1-3H2,(H,10,12)/t6?,8?,9-/m1/s1.
What are the key properties of N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide?
N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide has a molecular weight of 249.29 g/mol, XLogP of -1.62, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 163945969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).