2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid

C14H19NO3S — CID 88525872

IUPAC2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid
SMILESCC(C)=CCOc1ccc(OCCNC(=O)S)cc1
InChIInChI=1S/C14H19NO3S/c1-11(2)7-9-17-12-3-5-13(6-4-12)18-10-8-15-14(16)19/h3-7H,8-10H2,1-2H3,(H2,15,16,19)
InChIKeyLKXNFPCIFJTCFG-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.05
Rot. Bonds7

About 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid

2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid (PubChem CID 88525872) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid
PubChem CID88525872
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid
SMILESCC(C)=CCOc1ccc(OCCNC(=O)S)cc1
InChIInChI=1S/C14H19NO3S/c1-11(2)7-9-17-12-3-5-13(6-4-12)18-10-8-15-14(16)19/h3-7H,8-10H2,1-2H3,(H2,15,16,19)
InChIKeyLKXNFPCIFJTCFG-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenoxyphenoxy)ethylcarbamothioic S-acid
CID 88759016
2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid
CID 88525877
ethyl N-[2-[3-(3-methylbut-2-enoxy)phenoxy]ethyl]carbamate
CID 19816571
2-(4-acetylphenoxy)ethylcarbamic acid
CID 69331429
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
N-[2-(4-methoxyphenoxy)ethyl]-3-methylbut-2-en-1-amine
CID 103604210
2-[4-(acetyloxymethyl)phenoxy]ethylcarbamic acid
CID 56998010
methyl 4-(2-acetamidoethoxy)benzoate
CID 3104610
methyl 3-[2-(4-methoxyphenoxy)ethylamino]-3-oxopropanoate
CID 84578757
N-[2-[4-(2-oxopropyl)phenoxy]ethyl]acetamide
CID 70467709
N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide
CID 75050400
4-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]prop-1-enyl]benzoic acid
CID 19985594

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid?
The IUPAC name of 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid (CID 88525872) is 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid.
What is the SMILES notation for 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid?
The canonical SMILES for 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid is CC(C)=CCOc1ccc(OCCNC(=O)S)cc1.
What is the InChIKey of 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid?
The InChIKey is LKXNFPCIFJTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11(2)7-9-17-12-3-5-13(6-4-12)18-10-8-15-14(16)19/h3-7H,8-10H2,1-2H3,(H2,15,16,19).
What are the key properties of 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid?
2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid has a molecular weight of 281.38 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid is sourced from PubChem (CID 88525872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).