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

C9H7ClN2OS2 — CID 114770828

IUPAC2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole
SMILESClc1nnc(-c2cc3c(s2)CCSC3)o1
InChIInChI=1S/C9H7ClN2OS2/c10-9-12-11-8(13-9)7-3-5-4-14-2-1-6(5)15-7/h3H,1-2,4H2
InChIKeyRPGRPIUVUOCZEG-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.24
Rot. Bonds1

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

2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole (PubChem CID 114770828) has the molecular formula C9H7ClN2OS2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole
PubChem CID114770828
Molecular FormulaC9H7ClN2OS2
Molecular Weight258.75 g/mol
Exact Mass257.97
IUPAC Name2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole
SMILESClc1nnc(-c2cc3c(s2)CCSC3)o1
InChIInChI=1S/C9H7ClN2OS2/c10-9-12-11-8(13-9)7-3-5-4-14-2-1-6(5)15-7/h3H,1-2,4H2
InChIKeyRPGRPIUVUOCZEG-UHFFFAOYSA-N
XLogP3.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole (CID 114770828) is 2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole is Clc1nnc(-c2cc3c(s2)CCSC3)o1.
What is the InChIKey of 2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole?
The InChIKey is RPGRPIUVUOCZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS2/c10-9-12-11-8(13-9)7-3-5-4-14-2-1-6(5)15-7/h3H,1-2,4H2.
What are the key properties of 2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole?
2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole has a molecular weight of 258.75 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 114770828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).