(2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol

C14H15N3O2S — CID 45103677

IUPAC(2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol
SMILES[N-]=[N+]=N[C@@H](Cc1cc(-c2ccccc2)cs1)[C@H](O)CO
InChIInChI=1S/C14H15N3O2S/c15-17-16-13(14(19)8-18)7-12-6-11(9-20-12)10-4-2-1-3-5-10/h1-6,9,13-14,18-19H,7-8H2/t13-,14+/m0/s1
InChIKeyMJKMSWVOHAZVIK-UONOGXRCSA-N
MW289.36 g/mol
LogP2.99
Rot. Bonds6

About (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol

(2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol (PubChem CID 45103677) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol.

Molecular Properties

Compound Name(2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol
PubChem CID45103677
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol
SMILES[N-]=[N+]=N[C@@H](Cc1cc(-c2ccccc2)cs1)[C@H](O)CO
InChIInChI=1S/C14H15N3O2S/c15-17-16-13(14(19)8-18)7-12-6-11(9-20-12)10-4-2-1-3-5-10/h1-6,9,13-14,18-19H,7-8H2/t13-,14+/m0/s1
InChIKeyMJKMSWVOHAZVIK-UONOGXRCSA-N
XLogP2.99
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S,4aS,8aS)-2-[(2R,3S)-3-azido-2-hydroxy-4-(4-phenylthiophen-2-yl)butyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 45103773
(2R,3S)-3-azidobutane-1,2,4-triol
CID 101049712
(2S,3S)-3-azido-5,5-bis(phenylmethoxy)pentane-1,2-diol
CID 11111085
(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol
CID 102463984
1-cyclopropyl-2-[(4-phenylthiophen-2-yl)methylamino]ethanol
CID 63298820
2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
CID 54960058
3-[(4-phenylthiophen-2-yl)methylamino]propan-1-ol
CID 54904244
2-methyl-N-[(4-phenylthiophen-2-yl)methyl]pentan-3-amine
CID 55191416
4-(4-phenylthiophen-2-yl)butanoic acid
CID 165409992
4,4-dimethyl-3-[(4-phenylthiophen-2-yl)methylamino]pentan-1-ol
CID 106349255
[(2S,3S)-3-azido-2-hydroxy-4-thiophen-2-ylbutyl] 2,4,6-trimethylbenzenesulfonate
CID 45103679
1-(4-phenylthiophen-2-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 104589022

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol?
The IUPAC name of (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol (CID 45103677) is (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol.
What is the SMILES notation for (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol?
The canonical SMILES for (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol is [N-]=[N+]=N[C@@H](Cc1cc(-c2ccccc2)cs1)[C@H](O)CO.
What is the InChIKey of (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol?
The InChIKey is MJKMSWVOHAZVIK-UONOGXRCSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-17-16-13(14(19)8-18)7-12-6-11(9-20-12)10-4-2-1-3-5-10/h1-6,9,13-14,18-19H,7-8H2/t13-,14+/m0/s1.
What are the key properties of (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol?
(2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol has a molecular weight of 289.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azido-4-(4-phenylthiophen-2-yl)butane-1,2-diol is sourced from PubChem (CID 45103677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).