2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole

C8H11ClN2OS — CID 103558161

IUPAC2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCOC1(Cc2nnc(Cl)s2)CCC1
InChIInChI=1S/C8H11ClN2OS/c1-12-8(3-2-4-8)5-6-10-11-7(9)13-6/h2-5H2,1H3
InChIKeyBCPCTXNTXCWWRC-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.30
Rot. Bonds3

About 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole

2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole (PubChem CID 103558161) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
PubChem CID103558161
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCOC1(Cc2nnc(Cl)s2)CCC1
InChIInChI=1S/C8H11ClN2OS/c1-12-8(3-2-4-8)5-6-10-11-7(9)13-6/h2-5H2,1H3
InChIKeyBCPCTXNTXCWWRC-UHFFFAOYSA-N
XLogP2.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole (CID 103558161) is 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole is COC1(Cc2nnc(Cl)s2)CCC1.
What is the InChIKey of 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The InChIKey is BCPCTXNTXCWWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-12-8(3-2-4-8)5-6-10-11-7(9)13-6/h2-5H2,1H3.
What are the key properties of 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole has a molecular weight of 218.71 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 103558161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).