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

C10H15ClN2OS — CID 103558504

IUPAC2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCOC1(Cc2nnc(C(C)Cl)s2)CCC1
InChIInChI=1S/C10H15ClN2OS/c1-7(11)9-13-12-8(15-9)6-10(14-2)4-3-5-10/h7H,3-6H2,1-2H3
InChIKeySFCGITOVEBGTOD-UHFFFAOYSA-N
MW246.76 g/mol
LogP2.95
Rot. Bonds4

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

2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole (PubChem CID 103558504) has the molecular formula C10H15ClN2OS and a molecular weight of 246.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
PubChem CID103558504
Molecular FormulaC10H15ClN2OS
Molecular Weight246.76 g/mol
Exact Mass246.06
IUPAC Name2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
SMILESCOC1(Cc2nnc(C(C)Cl)s2)CCC1
InChIInChI=1S/C10H15ClN2OS/c1-7(11)9-13-12-8(15-9)6-10(14-2)4-3-5-10/h7H,3-6H2,1-2H3
InChIKeySFCGITOVEBGTOD-UHFFFAOYSA-N
XLogP2.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Chloromethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole
CID 103022718
2-(1-Chloroethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole
CID 103022722
2-(2-Chloroethyl)-5-(2-methoxy-2-methylpropyl)-1,3,4-thiadiazole
CID 103022725
2-(Chloromethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103167246
2-(1-Chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103167250
2-(2-Chloroethyl)-5-[(3-ethoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103167254
2-Chloro-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103558161
2-Bromo-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103558162
2-Iodo-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103558163
2-(Chloromethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103558502
2-(3-Chloropropyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103558503
2-(2-Chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole
CID 103558506

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole (CID 103558504) is 2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole is COC1(Cc2nnc(C(C)Cl)s2)CCC1.
What is the InChIKey of 2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
The InChIKey is SFCGITOVEBGTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2OS/c1-7(11)9-13-12-8(15-9)6-10(14-2)4-3-5-10/h7H,3-6H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole?
2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole has a molecular weight of 246.76 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-[(1-methoxycyclobutyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 103558504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).