3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole

C11H11ClN2OS2 — CID 102661076

IUPAC3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(-c2cc3c(s2)CCSC3)n1
InChIInChI=1S/C11H11ClN2OS2/c1-6(12)10-13-11(15-14-10)9-4-7-5-16-3-2-8(7)17-9/h4,6H,2-3,5H2,1H3
InChIKeyGZIQJPIAARRLPP-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.89
Rot. Bonds2

About 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole

3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole (PubChem CID 102661076) has the molecular formula C11H11ClN2OS2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole
PubChem CID102661076
Molecular FormulaC11H11ClN2OS2
Molecular Weight286.81 g/mol
Exact Mass286.00
IUPAC Name3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(-c2cc3c(s2)CCSC3)n1
InChIInChI=1S/C11H11ClN2OS2/c1-6(12)10-13-11(15-14-10)9-4-7-5-16-3-2-8(7)17-9/h4,6H,2-3,5H2,1H3
InChIKeyGZIQJPIAARRLPP-UHFFFAOYSA-N
XLogP3.89
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 81261776
1-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 104633885
N-[[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 81261069
2-methyl-1-[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61324210
1-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096145
2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole
CID 114770828
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2-oxazol-5-amine
CID 81261388
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-4-ethyl-1,2-oxazol-5-amine
CID 81261470
1-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 81260885
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-4-ethyl-1,2-oxazol-3-amine
CID 81258238
cyclopropyl-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324445
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3H-1,3,4-oxadiazole-2-thione
CID 81261206

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole (CID 102661076) is 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole is CC(Cl)c1noc(-c2cc3c(s2)CCSC3)n1.
What is the InChIKey of 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole?
The InChIKey is GZIQJPIAARRLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS2/c1-6(12)10-13-11(15-14-10)9-4-7-5-16-3-2-8(7)17-9/h4,6H,2-3,5H2,1H3.
What are the key properties of 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole has a molecular weight of 286.81 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102661076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).