[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium

C17H28NO2S+ — CID 88781269

IUPAC[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium
SMILESCCCCCNC(=O)Oc1cc(C)c([S+](C)CC)cc1C
InChIInChI=1S/C17H27NO2S/c1-6-8-9-10-18-17(19)20-15-11-14(4)16(12-13(15)3)21(5)7-2/h11-12H,6-10H2,1-5H3/p+1
InChIKeyIZQWEYRYWRVPHN-UHFFFAOYSA-O
MW310.48 g/mol
LogP4.21
Rot. Bonds7

About [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium

[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium (PubChem CID 88781269) has the molecular formula C17H28NO2S+ and a molecular weight of 310.48 g/mol. Its IUPAC name is [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium.

Molecular Properties

Compound Name[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium
PubChem CID88781269
Molecular FormulaC17H28NO2S+
Molecular Weight310.48 g/mol
Exact Mass310.18
IUPAC Name[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium
SMILESCCCCCNC(=O)Oc1cc(C)c([S+](C)CC)cc1C
InChIInChI=1S/C17H27NO2S/c1-6-8-9-10-18-17(19)20-15-11-14(4)16(12-13(15)3)21(5)7-2/h11-12H,6-10H2,1-5H3/p+1
InChIKeyIZQWEYRYWRVPHN-UHFFFAOYSA-O
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
(2,4,5-trimethylphenyl) N-(2-ethoxyethyl)carbamate
CID 57185430
[[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-dimethyl-λ4-sulfanyl] 4-nitrobenzenesulfonate
CID 88783637
[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
CID 101189990
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
CID 4683579
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
(5-amino-2-carbamimidoylphenyl) N-hexylcarbamate
CID 140570538
2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide
CID 3901238
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769
methyl N-nonylcarbamate
CID 5102101

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium?
The IUPAC name of [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium (CID 88781269) is [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium.
What is the SMILES notation for [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium?
The canonical SMILES for [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium is CCCCCNC(=O)Oc1cc(C)c([S+](C)CC)cc1C.
What is the InChIKey of [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium?
The InChIKey is IZQWEYRYWRVPHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO2S/c1-6-8-9-10-18-17(19)20-15-11-14(4)16(12-13(15)3)21(5)7-2/h11-12H,6-10H2,1-5H3/p+1.
What are the key properties of [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium?
[2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium has a molecular weight of 310.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(pentylcarbamoyloxy)phenyl]-ethyl-methylsulfanium is sourced from PubChem (CID 88781269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).