1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate

C22H25Cl2F2NO2S2 — CID 2805336

IUPAC1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate
SMILESCCCCNC(=O)OC(CSCc1c(F)cccc1Cl)CSCc1c(F)cccc1Cl
InChIInChI=1S/C22H25Cl2F2NO2S2/c1-2-3-10-27-22(28)29-15(11-30-13-16-18(23)6-4-8-20(16)25)12-31-14-17-19(24)7-5-9-21(17)26/h4-9,15H,2-3,10-14H2,1H3,(H,27,28)
InChIKeyZTKAICLWGJDSTR-UHFFFAOYSA-N
MW508.48 g/mol
LogP7.33
Rot. Bonds12

About 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate

1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate (PubChem CID 2805336) has the molecular formula C22H25Cl2F2NO2S2 and a molecular weight of 508.48 g/mol. Its IUPAC name is 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate.

Molecular Properties

Compound Name1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate
PubChem CID2805336
Molecular FormulaC22H25Cl2F2NO2S2
Molecular Weight508.48 g/mol
Exact Mass507.07
IUPAC Name1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate
SMILESCCCCNC(=O)OC(CSCc1c(F)cccc1Cl)CSCc1c(F)cccc1Cl
InChIInChI=1S/C22H25Cl2F2NO2S2/c1-2-3-10-27-22(28)29-15(11-30-13-16-18(23)6-4-8-20(16)25)12-31-14-17-19(24)7-5-9-21(17)26/h4-9,15H,2-3,10-14H2,1H3,(H,27,28)
InChIKeyZTKAICLWGJDSTR-UHFFFAOYSA-N
XLogP7.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorobenzyl)sulfanyl]-N-{2-[(2-chloro-6-fluorobenzyl)sulfanyl]ethyl}acetamide
CID 3734905
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 17646260
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 43909135
2,2,2-trifluoroethyl N-[2-[1-(2-chlorophenyl)ethylsulfanyl]ethyl]carbamate
CID 56583652
2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate
CID 56583684
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 72156519
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[3-(2-chlorophenyl)propyl]acetamide
CID 100007335
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[3-(4-fluorophenyl)propyl]acetamide
CID 100007341
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 100131173
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 100223964
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 125560177
(2S)-2-benzylsulfanyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 126031948

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate?
The IUPAC name of 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate (CID 2805336) is 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate.
What is the SMILES notation for 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate?
The canonical SMILES for 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate is CCCCNC(=O)OC(CSCc1c(F)cccc1Cl)CSCc1c(F)cccc1Cl.
What is the InChIKey of 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate?
The InChIKey is ZTKAICLWGJDSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2F2NO2S2/c1-2-3-10-27-22(28)29-15(11-30-13-16-18(23)6-4-8-20(16)25)12-31-14-17-19(24)7-5-9-21(17)26/h4-9,15H,2-3,10-14H2,1H3,(H,27,28).
What are the key properties of 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate?
1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate has a molecular weight of 508.48 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-chloro-6-fluorophenyl)methylsulfanyl]propan-2-yl N-butylcarbamate is sourced from PubChem (CID 2805336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).