O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate

C9H17NO5S — CID 26476171

IUPACO-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate
SMILESCCCOC(=S)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO5S/c1-2-3-14-9(16)10-8-7(13)6(12)5(11)4-15-8/h5-8,11-13H,2-4H2,1H3,(H,10,16)/t5-,6+,7-,8+/m0/s1
InChIKeyNMCPBQUOPSPCMI-FKSUSPILSA-N
MW251.30 g/mol
LogP-1.27
Rot. Bonds3

About O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate

O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate (PubChem CID 26476171) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate.

Molecular Properties

Compound NameO-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate
PubChem CID26476171
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC NameO-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate
SMILESCCCOC(=S)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO5S/c1-2-3-14-9(16)10-8-7(13)6(12)5(11)4-15-8/h5-8,11-13H,2-4H2,1H3,(H,10,16)/t5-,6+,7-,8+/m0/s1
InChIKeyNMCPBQUOPSPCMI-FKSUSPILSA-N
XLogP-1.27
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
CID 7614508
N-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 102599934
(2R,3R,4S,5S)-2-propoxyoxane-3,4,5-triol
CID 130756919
[(3R,4R,5S,6S)-4,5-diacetyloxy-6-(butoxycarbothioylamino)oxan-3-yl] acetate
CID 7614542
O-propyl N-methylcarbamothioate
CID 5365293
[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(propoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 129449139
ethyl (2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 10856641
2-methoxy-4-prop-2-enylphenol;[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]thiourea
CID 175302142
[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]phosphonous acid
CID 70131002
(2S,3S,4R,5R)-2-(hexylsulfamoylamino)oxane-3,4,5-triol
CID 122190238
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
O-propyl N-(1-adamantyl)carbamothioate
CID 2827998

Frequently Asked Questions

What is the IUPAC name of O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate?
The IUPAC name of O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate (CID 26476171) is O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate.
What is the SMILES notation for O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate?
The canonical SMILES for O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate is CCCOC(=S)N[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate?
The InChIKey is NMCPBQUOPSPCMI-FKSUSPILSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-2-3-14-9(16)10-8-7(13)6(12)5(11)4-15-8/h5-8,11-13H,2-4H2,1H3,(H,10,16)/t5-,6+,7-,8+/m0/s1.
What are the key properties of O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate?
O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate has a molecular weight of 251.30 g/mol, XLogP of -1.27, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl N-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]carbamothioate is sourced from PubChem (CID 26476171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).