2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid

C13H19NO3S — CID 88525877

IUPAC2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid
SMILESCCC(C)Oc1ccc(OCCNC(=O)S)cc1
InChIInChI=1S/C13H19NO3S/c1-3-10(2)17-12-6-4-11(5-7-12)16-9-8-14-13(15)18/h4-7,10H,3,8-9H2,1-2H3,(H2,14,15,18)
InChIKeyHTDOHIORMPBIBU-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.88
Rot. Bonds7

About 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid

2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid (PubChem CID 88525877) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid.

Molecular Properties

Compound Name2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid
PubChem CID88525877
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid
SMILESCCC(C)Oc1ccc(OCCNC(=O)S)cc1
InChIInChI=1S/C13H19NO3S/c1-3-10(2)17-12-6-4-11(5-7-12)16-9-8-14-13(15)18/h4-7,10H,3,8-9H2,1-2H3,(H2,14,15,18)
InChIKeyHTDOHIORMPBIBU-UHFFFAOYSA-N
XLogP2.88
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid 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

butan-2-yl N-[2-(4-butan-2-yloxyphenoxy)ethyl]carbamate
CID 14552663
2-(4-phenoxyphenoxy)ethylcarbamothioic S-acid
CID 88759016
2-[4-(3-methylbut-2-enoxy)phenoxy]ethylcarbamothioic S-acid
CID 88525872
4-butan-2-yloxy-N-(4-propoxyphenyl)benzamide
CID 17141313
1-butan-2-yloxy-4-decoxybenzene
CID 14833183
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
ethyl N-[2-(4-butan-2-yloxy-2-fluorophenoxy)ethyl]carbamate
CID 19816524
2-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]butanamide
CID 113100320
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
2-(4-butan-2-yloxyanilino)-N-(4-butoxyphenyl)acetamide
CID 54830327
4-butan-2-yloxybenzoic acid
CID 5132695
ethyl N-[2-[4-(5-methylheptan-3-yloxy)phenoxy]ethyl]carbamate
CID 22158871

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid?
The IUPAC name of 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid (CID 88525877) is 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid.
What is the SMILES notation for 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid?
The canonical SMILES for 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid is CCC(C)Oc1ccc(OCCNC(=O)S)cc1.
What is the InChIKey of 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid?
The InChIKey is HTDOHIORMPBIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-10(2)17-12-6-4-11(5-7-12)16-9-8-14-13(15)18/h4-7,10H,3,8-9H2,1-2H3,(H2,14,15,18).
What are the key properties of 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid?
2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid has a molecular weight of 269.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-yloxyphenoxy)ethylcarbamothioic S-acid is sourced from PubChem (CID 88525877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).