[4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate

C18H26ClNO3S — CID 90950449

IUPAC[4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCc1ccccc1Cl)CSCCC=O
InChIInChI=1S/C18H26ClNO3S/c1-18(2,3)20-17(22)23-15(13-24-12-6-11-21)10-9-14-7-4-5-8-16(14)19/h4-5,7-8,11,15H,6,9-10,12-13H2,1-3H3,(H,20,22)
InChIKeyACLIVFWORVACSA-UHFFFAOYSA-N
MW371.93 g/mol
LogP4.49
Rot. Bonds9

About [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate

[4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate (PubChem CID 90950449) has the molecular formula C18H26ClNO3S and a molecular weight of 371.93 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate
PubChem CID90950449
Molecular FormulaC18H26ClNO3S
Molecular Weight371.93 g/mol
Exact Mass371.13
IUPAC Name[4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCc1ccccc1Cl)CSCCC=O
InChIInChI=1S/C18H26ClNO3S/c1-18(2,3)20-17(22)23-15(13-24-12-6-11-21)10-9-14-7-4-5-8-16(14)19/h4-5,7-8,11,15H,6,9-10,12-13H2,1-3H3,(H,20,22)
InChIKeyACLIVFWORVACSA-UHFFFAOYSA-N
XLogP4.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 54.49
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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Related Compounds

tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 84731009
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
[4-(2,3-dichlorophenyl)-2-(3-hydroxypropylsulfanyl)butyl] N-tert-butylcarbamate
CID 91308685
(2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butan-1-ol
CID 144861800
methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate
CID 144861679
3-(2-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82725506
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
tert-butyl N-[1-(2-chlorophenyl)-2-methyl-3-oxopropan-2-yl]carbamate
CID 84731012
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 111044364
1-tert-butyl-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 110967304
2-(2-chlorophenyl)ethyl-[4,4-dimethyl-3-(2-oxoethylsulfanyl)pentyl]carbamic acid
CID 87209327
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methoxy-2-methylpropanamide
CID 95767278

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate (CID 90950449) is [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CCc1ccccc1Cl)CSCCC=O.
What is the InChIKey of [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate?
The InChIKey is ACLIVFWORVACSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3S/c1-18(2,3)20-17(22)23-15(13-24-12-6-11-21)10-9-14-7-4-5-8-16(14)19/h4-5,7-8,11,15H,6,9-10,12-13H2,1-3H3,(H,20,22).
What are the key properties of [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate?
[4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate has a molecular weight of 371.93 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-1-(3-oxopropylsulfanyl)butan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90950449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).