5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole

C14H12ClFN4S2 — CID 52528255

IUPAC5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole
SMILESC[C@H](Sc1nnnn1Cc1cccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN4S2/c1-9(10-4-5-13(16)12(15)7-10)22-14-17-18-19-20(14)8-11-3-2-6-21-11/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyYJSIQCTYECGPHB-VIFPVBQESA-N
MW354.86 g/mol
LogP4.43
Rot. Bonds5

About 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole

5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole (PubChem CID 52528255) has the molecular formula C14H12ClFN4S2 and a molecular weight of 354.86 g/mol. Its IUPAC name is 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole.

Molecular Properties

Compound Name5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole
PubChem CID52528255
Molecular FormulaC14H12ClFN4S2
Molecular Weight354.86 g/mol
Exact Mass354.02
IUPAC Name5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole
SMILESC[C@H](Sc1nnnn1Cc1cccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12ClFN4S2/c1-9(10-4-5-13(16)12(15)7-10)22-14-17-18-19-20(14)8-11-3-2-6-21-11/h2-7,9H,8H2,1H3/t9-/m0/s1
InChIKeyYJSIQCTYECGPHB-VIFPVBQESA-N
XLogP4.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole?
The IUPAC name of 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole (CID 52528255) is 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole.
What is the SMILES notation for 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole?
The canonical SMILES for 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole is C[C@H](Sc1nnnn1Cc1cccs1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole?
The InChIKey is YJSIQCTYECGPHB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12ClFN4S2/c1-9(10-4-5-13(16)12(15)7-10)22-14-17-18-19-20(14)8-11-3-2-6-21-11/h2-7,9H,8H2,1H3/t9-/m0/s1.
What are the key properties of 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole?
5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole has a molecular weight of 354.86 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]sulfanyl-1-(thiophen-2-ylmethyl)tetrazole is sourced from PubChem (CID 52528255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).