tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate

C22H31NO3S — CID 70093346

IUPACtert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate
SMILESCCCCCCSc1c(O)c(NC(=O)OC(C)(C)C)cc2c(C)cccc12
InChIInChI=1S/C22H31NO3S/c1-6-7-8-9-13-27-20-16-12-10-11-15(2)17(16)14-18(19(20)24)23-21(25)26-22(3,4)5/h10-12,14,24H,6-9,13H2,1-5H3,(H,23,25)
InChIKeyDKNWBPWKPYRUQO-UHFFFAOYSA-N
MW389.56 g/mol
LogP6.87
Rot. Bonds7

About tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate

tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate (PubChem CID 70093346) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate
PubChem CID70093346
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Nametert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate
SMILESCCCCCCSc1c(O)c(NC(=O)OC(C)(C)C)cc2c(C)cccc12
InChIInChI=1S/C22H31NO3S/c1-6-7-8-9-13-27-20-16-12-10-11-15(2)17(16)14-18(19(20)24)23-21(25)26-22(3,4)5/h10-12,14,24H,6-9,13H2,1-5H3,(H,23,25)
InChIKeyDKNWBPWKPYRUQO-UHFFFAOYSA-N
XLogP6.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
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tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
decyl 3-[[8-[[3-[[5-[[3-[[5-[[3-[[8-[[3-[[5-[[3-decoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-8-yl]sulfonylamino]phenyl]sulfamoyl]-1,12-dimethylbenzo[c]phenanthren-5-yl]sulfonylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 177411941
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[1-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031800
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-(2-methyl-1H-indol-4-yl)carbamate
CID 134485440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate (CID 70093346) is tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate is CCCCCCSc1c(O)c(NC(=O)OC(C)(C)C)cc2c(C)cccc12.
What is the InChIKey of tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate?
The InChIKey is DKNWBPWKPYRUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-6-7-8-9-13-27-20-16-12-10-11-15(2)17(16)14-18(19(20)24)23-21(25)26-22(3,4)5/h10-12,14,24H,6-9,13H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate?
tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate has a molecular weight of 389.56 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hexylsulfanyl-3-hydroxy-8-methylnaphthalen-2-yl)carbamate is sourced from PubChem (CID 70093346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).