5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate

C15H23NO2S — CID 174196427

IUPAC5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate
SMILESCC(C)(C)CCCCOC(=O)Nc1ccc(S)cc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)10-4-5-11-18-14(17)16-12-6-8-13(19)9-7-12/h6-9,19H,4-5,10-11H2,1-3H3,(H,16,17)
InChIKeyVZWRVLKQUADMQU-UHFFFAOYSA-N
MW281.42 g/mol
LogP4.74
Rot. Bonds5

About 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate

5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate (PubChem CID 174196427) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate.

Molecular Properties

Compound Name5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate
PubChem CID174196427
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate
SMILESCC(C)(C)CCCCOC(=O)Nc1ccc(S)cc1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)10-4-5-11-18-14(17)16-12-6-8-13(19)9-7-12/h6-9,19H,4-5,10-11H2,1-3H3,(H,16,17)
InChIKeyVZWRVLKQUADMQU-UHFFFAOYSA-N
XLogP4.74
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
methyl N-(4-sulfanylphenyl)carbamate
CID 603048
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
butyl N-[4-[4-(butoxycarbonylamino)phenyl]phenyl]carbamate
CID 70896336
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
dodecyl N-phenylcarbamate
CID 521818
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
hexyl N-[4-(2-methylbut-3-en-2-yloxy)phenyl]carbamate
CID 139639174
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
2-fluoroethyl N-[4-(2-fluoroethoxycarbonylamino)phenyl]carbamate
CID 121003503

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate?
The IUPAC name of 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate (CID 174196427) is 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate.
What is the SMILES notation for 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate?
The canonical SMILES for 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate is CC(C)(C)CCCCOC(=O)Nc1ccc(S)cc1.
What is the InChIKey of 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate?
The InChIKey is VZWRVLKQUADMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2,3)10-4-5-11-18-14(17)16-12-6-8-13(19)9-7-12/h6-9,19H,4-5,10-11H2,1-3H3,(H,16,17).
What are the key properties of 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate?
5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate has a molecular weight of 281.42 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhexyl N-(4-sulfanylphenyl)carbamate is sourced from PubChem (CID 174196427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).