[4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate

C18H25Cl2NO3S — CID 90932287

IUPAC[4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC(CCc1cccc(Cl)c1Cl)SCCC=O
InChIInChI=1S/C18H25Cl2NO3S/c1-18(2,3)21-17(23)24-12-14(25-11-5-10-22)9-8-13-6-4-7-15(19)16(13)20/h4,6-7,10,14H,5,8-9,11-12H2,1-3H3,(H,21,23)
InChIKeyZMYWYZQPBSWNGX-UHFFFAOYSA-N
MW406.38 g/mol
LogP5.14
Rot. Bonds9

About [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate

[4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate (PubChem CID 90932287) has the molecular formula C18H25Cl2NO3S and a molecular weight of 406.38 g/mol. Its IUPAC name is [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate
PubChem CID90932287
Molecular FormulaC18H25Cl2NO3S
Molecular Weight406.38 g/mol
Exact Mass405.09
IUPAC Name[4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC(CCc1cccc(Cl)c1Cl)SCCC=O
InChIInChI=1S/C18H25Cl2NO3S/c1-18(2,3)21-17(23)24-12-14(25-11-5-10-22)9-8-13-6-4-7-15(19)16(13)20/h4,6-7,10,14H,5,8-9,11-12H2,1-3H3,(H,21,23)
InChIKeyZMYWYZQPBSWNGX-UHFFFAOYSA-N
XLogP5.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.38
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate?
The IUPAC name of [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate (CID 90932287) is [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate?
The canonical SMILES for [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC(CCc1cccc(Cl)c1Cl)SCCC=O.
What is the InChIKey of [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate?
The InChIKey is ZMYWYZQPBSWNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2NO3S/c1-18(2,3)21-17(23)24-12-14(25-11-5-10-22)9-8-13-6-4-7-15(19)16(13)20/h4,6-7,10,14H,5,8-9,11-12H2,1-3H3,(H,21,23).
What are the key properties of [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate?
[4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate has a molecular weight of 406.38 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dichlorophenyl)-2-(3-oxopropylsulfanyl)butyl] N-tert-butylcarbamate is sourced from PubChem (CID 90932287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).