2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran

C11H13N3S2 — CID 11064883

IUPAC2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CC(c2sccc2N=[N+]=[N-])SC1
InChIInChI=1S/C11H13N3S2/c1-7-5-10(16-6-8(7)2)11-9(13-14-12)3-4-15-11/h3-4,10H,5-6H2,1-2H3
InChIKeyQRNWCPGDHXWHFS-UHFFFAOYSA-N
MW251.38 g/mol
LogP5.20
Rot. Bonds2

About 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran

2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran (PubChem CID 11064883) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran
PubChem CID11064883
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran
SMILESCC1=C(C)CC(c2sccc2N=[N+]=[N-])SC1
InChIInChI=1S/C11H13N3S2/c1-7-5-10(16-6-8(7)2)11-9(13-14-12)3-4-15-11/h3-4,10H,5-6H2,1-2H3
InChIKeyQRNWCPGDHXWHFS-UHFFFAOYSA-N
XLogP5.20
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.38
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-2-thiophen-2-yl-3,6-dihydro-2H-thiopyran
CID 14249568
3-azido-2-(cyclopenten-1-yl)thiophene
CID 152620812
1,3-diazido-2-methylbenzene
CID 71379514
4-(2-azido-5-methylphenyl)-1,3-thiazol-2-amine
CID 162493646
1-azido-2-iodo-3-methylbenzene
CID 54204853
1-azido-2-methylbenzene;dichloromethane
CID 174936833
2-(2-azido-5-chlorophenyl)-1,3-dithiane
CID 53354897
1-azido-3-fluoro-2-methylbenzene
CID 56828422
2-ethynyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran
CID 10942649
1-(2-azido-4-methylphenyl)pyrrole
CID 151612493
2-azido-1,4-dibromobenzene
CID 139064020
3-azido-6-methoxy-2-methylpyridine
CID 151655403

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran (CID 11064883) is 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran is CC1=C(C)CC(c2sccc2N=[N+]=[N-])SC1.
What is the InChIKey of 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran?
The InChIKey is QRNWCPGDHXWHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-7-5-10(16-6-8(7)2)11-9(13-14-12)3-4-15-11/h3-4,10H,5-6H2,1-2H3.
What are the key properties of 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran?
2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran has a molecular weight of 251.38 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidothiophen-2-yl)-4,5-dimethyl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 11064883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).