5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole

C12H12Cl2N4OS — CID 41075430

IUPAC5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole
SMILESCOc1ccccc1-n1nnnc1SC[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C12H12Cl2N4OS/c1-19-10-5-3-2-4-9(10)18-11(15-16-17-18)20-7-8-6-12(8,13)14/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyKXNOPYIBHIRTSA-QMMMGPOBSA-N
MW331.23 g/mol
LogP2.96
Rot. Bonds5

About 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole

5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole (PubChem CID 41075430) has the molecular formula C12H12Cl2N4OS and a molecular weight of 331.23 g/mol. Its IUPAC name is 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole
PubChem CID41075430
Molecular FormulaC12H12Cl2N4OS
Molecular Weight331.23 g/mol
Exact Mass330.01
IUPAC Name5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole
SMILESCOc1ccccc1-n1nnnc1SC[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C12H12Cl2N4OS/c1-19-10-5-3-2-4-9(10)18-11(15-16-17-18)20-7-8-6-12(8,13)14/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyKXNOPYIBHIRTSA-QMMMGPOBSA-N
XLogP2.96
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-5-(3-methylsulfanylpropylsulfanyl)tetrazole
CID 56795434
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 16536113
1-(4-chlorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 3537880
N-(dicyclopropylmethyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 31015147
N-benzyl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 18077306
4-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 16554841
2-(4-chlorophenyl)-4-[[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 27159911
5-[(2-methoxyphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647181
1-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 26576878
N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8693500
N-(1-ethylpiperidin-4-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8693588
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7455398

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole?
The IUPAC name of 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole (CID 41075430) is 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole.
What is the SMILES notation for 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole?
The canonical SMILES for 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole is COc1ccccc1-n1nnnc1SC[C@@H]1CC1(Cl)Cl.
What is the InChIKey of 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole?
The InChIKey is KXNOPYIBHIRTSA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12Cl2N4OS/c1-19-10-5-3-2-4-9(10)18-11(15-16-17-18)20-7-8-6-12(8,13)14/h2-5,8H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole?
5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole has a molecular weight of 331.23 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-1-(2-methoxyphenyl)tetrazole is sourced from PubChem (CID 41075430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).