8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate

C27H38ClNO2S — CID 102504982

IUPAC8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate
SMILESCCCCCCCCCCCCSC#CC#CCCCCOC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H38ClNO2S/c1-2-3-4-5-6-7-8-10-13-16-22-32-23-17-14-11-9-12-15-21-31-27(30)29-26-20-18-19-25(28)24-26/h18-20,24H,2-10,12-13,15-16,21-22H2,1H3,(H,29,30)
InChIKeyCVFDMKGGYNVPJJ-UHFFFAOYSA-N
MW476.13 g/mol
LogP8.68
Rot. Bonds16

About 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate

8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate (PubChem CID 102504982) has the molecular formula C27H38ClNO2S and a molecular weight of 476.13 g/mol. Its IUPAC name is 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate
PubChem CID102504982
Molecular FormulaC27H38ClNO2S
Molecular Weight476.13 g/mol
Exact Mass475.23
IUPAC Name8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate
SMILESCCCCCCCCCCCCSC#CC#CCCCCOC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H38ClNO2S/c1-2-3-4-5-6-7-8-10-13-16-22-32-23-17-14-11-9-12-15-21-31-27(30)29-26-20-18-19-25(28)24-26/h18-20,24H,2-10,12-13,15-16,21-22H2,1H3,(H,29,30)
InChIKeyCVFDMKGGYNVPJJ-UHFFFAOYSA-N
XLogP8.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.13
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-pyridin-4-ylocta-5,7-diynyl N-(3-chlorophenyl)carbamate
CID 101378456
heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
dodecyl N-phenylcarbamate
CID 521818
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
8-pyridin-4-ylocta-5,7-diynyl N-phenylcarbamate
CID 101378452
4-[methyl(octyl)amino]butyl N-[3-[4-[methyl(octyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953083
octyl 2-(3-chloroanilino)acetate
CID 63541877
butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143

Frequently Asked Questions

What is the IUPAC name of 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate?
The IUPAC name of 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate (CID 102504982) is 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate is CCCCCCCCCCCCSC#CC#CCCCCOC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate?
The InChIKey is CVFDMKGGYNVPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClNO2S/c1-2-3-4-5-6-7-8-10-13-16-22-32-23-17-14-11-9-12-15-21-31-27(30)29-26-20-18-19-25(28)24-26/h18-20,24H,2-10,12-13,15-16,21-22H2,1H3,(H,29,30).
What are the key properties of 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate?
8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate has a molecular weight of 476.13 g/mol, XLogP of 8.68, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-dodecylsulfanylocta-5,7-diynyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 102504982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).