O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate

C15H19NO8S2 — CID 643232

IUPACO-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate
SMILESCO[C@H]1O[C@H](COC(=S)SCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO8S2/c1-22-14-13(19)12(18)11(17)10(24-14)6-23-15(25)26-7-8-2-4-9(5-3-8)16(20)21/h2-5,10-14,17-19H,6-7H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyQGIKTRXNXISOSU-RGDJUOJXSA-N
MW405.45 g/mol
LogP0.58
Rot. Bonds6

About O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate

O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate (PubChem CID 643232) has the molecular formula C15H19NO8S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate
PubChem CID643232
Molecular FormulaC15H19NO8S2
Molecular Weight405.45 g/mol
Exact Mass405.06
IUPAC NameO-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate
SMILESCO[C@H]1O[C@H](COC(=S)SCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H19NO8S2/c1-22-14-13(19)12(18)11(17)10(24-14)6-23-15(25)26-7-8-2-4-9(5-3-8)16(20)21/h2-5,10-14,17-19H,6-7H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyQGIKTRXNXISOSU-RGDJUOJXSA-N
XLogP0.58
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
CID 72836884
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl 4-chlorobenzoate
CID 175563766
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate
CID 15397959
(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630

Frequently Asked Questions

What is the IUPAC name of O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate?
The IUPAC name of O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate (CID 643232) is O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate.
What is the SMILES notation for O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate?
The canonical SMILES for O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate is CO[C@H]1O[C@H](COC(=S)SCc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate?
The InChIKey is QGIKTRXNXISOSU-RGDJUOJXSA-N. The full InChI is InChI=1S/C15H19NO8S2/c1-22-14-13(19)12(18)11(17)10(24-14)6-23-15(25)26-7-8-2-4-9(5-3-8)16(20)21/h2-5,10-14,17-19H,6-7H2,1H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate?
O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate has a molecular weight of 405.45 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl] (4-nitrophenyl)methylsulfanylmethanethioate is sourced from PubChem (CID 643232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).