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

C18H27Cl2NO3S — CID 91308685

IUPAC[4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC(CCc1cccc(Cl)c1Cl)SCCCO
InChIInChI=1S/C18H27Cl2NO3S/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/h4,6-7,14,22H,5,8-12H2,1-3H3,(H,21,23)
InChIKeyAJHQJQOQWUJNBF-UHFFFAOYSA-N
MW408.39 g/mol
LogP4.93
Rot. Bonds9

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

[4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate (PubChem CID 91308685) has the molecular formula C18H27Cl2NO3S and a molecular weight of 408.39 g/mol. Its IUPAC name is [4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate
PubChem CID91308685
Molecular FormulaC18H27Cl2NO3S
Molecular Weight408.39 g/mol
Exact Mass407.11
IUPAC Name[4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC(CCc1cccc(Cl)c1Cl)SCCCO
InChIInChI=1S/C18H27Cl2NO3S/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/h4,6-7,14,22H,5,8-12H2,1-3H3,(H,21,23)
InChIKeyAJHQJQOQWUJNBF-UHFFFAOYSA-N
XLogP4.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate?
The IUPAC name of [4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate (CID 91308685) is [4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate.
What is the SMILES notation for [4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate?
The canonical SMILES for [4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC(CCc1cccc(Cl)c1Cl)SCCCO.
What is the InChIKey of [4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate?
The InChIKey is AJHQJQOQWUJNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2NO3S/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/h4,6-7,14,22H,5,8-12H2,1-3H3,(H,21,23).
What are the key properties of [4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate?
[4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate has a molecular weight of 408.39 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate is sourced from PubChem (CID 91308685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).