tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate

C15H19Cl2NO3S2 — CID 162649255

IUPACtert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSC(=O)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO3S2/c1-15(2,3)21-13(19)18-6-7-22-14(20)23-9-10-4-5-11(16)8-12(10)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyUMWHIFLWHGPZCJ-UHFFFAOYSA-N
MW396.36 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate

tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate (PubChem CID 162649255) has the molecular formula C15H19Cl2NO3S2 and a molecular weight of 396.36 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate
PubChem CID162649255
Molecular FormulaC15H19Cl2NO3S2
Molecular Weight396.36 g/mol
Exact Mass395.02
IUPAC Nametert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSC(=O)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2NO3S2/c1-15(2,3)21-13(19)18-6-7-22-14(20)23-9-10-4-5-11(16)8-12(10)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyUMWHIFLWHGPZCJ-UHFFFAOYSA-N
XLogP5.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl (2,4-dichlorophenyl)methylsulfanylformate
CID 162663724
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N-{2-[(2,4-dichlorobenzyl)thio]ethyl}acetamide
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tert-butyl N-[4-(4-chlorophenyl)buta-2,3-dienyl]carbamate
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2,2,2-trifluoroethyl N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]carbamate
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tert-butyl N-[3-(2,6-dichloro-4-fluorophenyl)prop-2-enyl]carbamate
CID 169467293
tert-butyl N-[3-(2,4-dichloro-5-fluorophenyl)prop-2-enyl]carbamate
CID 169468686
tert-butyl N-[4-(2,6-dichloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490248
tert-butyl N-[2-(2,4-dichlorophenyl)ethyl]carbamate
CID 63787795
tert-butyl N-[2-[3-[(2-chlorophenyl)methyl]-2,3-dihydrothiophen-5-yl]ethyl]carbamate
CID 70329210
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[(E)-3-(2-chlorophenyl)prop-2-enyl]carbamate
CID 118369482

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate (CID 162649255) is tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSC(=O)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate?
The InChIKey is UMWHIFLWHGPZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3S2/c1-15(2,3)21-13(19)18-6-7-22-14(20)23-9-10-4-5-11(16)8-12(10)17/h4-5,8H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate?
tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate has a molecular weight of 396.36 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,4-dichlorophenyl)methylsulfanylcarbonylsulfanyl]ethyl]carbamate is sourced from PubChem (CID 162649255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).