S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate

C10H13NO4S — CID 118964681

IUPACS-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate
SMILESNc1ccc(C(=O)SCOCOCO)cc1
InChIInChI=1S/C10H13NO4S/c11-9-3-1-8(2-4-9)10(13)16-7-15-6-14-5-12/h1-4,12H,5-7,11H2
InChIKeyJUKHJWVIXGUXCS-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.04
Rot. Bonds6

About S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate

S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate (PubChem CID 118964681) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate.

Molecular Properties

Compound NameS-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate
PubChem CID118964681
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC NameS-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate
SMILESNc1ccc(C(=O)SCOCOCO)cc1
InChIInChI=1S/C10H13NO4S/c11-9-3-1-8(2-4-9)10(13)16-7-15-6-14-5-12/h1-4,12H,5-7,11H2
InChIKeyJUKHJWVIXGUXCS-UHFFFAOYSA-N
XLogP1.04
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate
CID 89082722
1-(4-aminophenyl)-2-hydroxyethanone
CID 19755805
bis(hydroxymethoxymethyl) naphthalene-2,6-dicarboxylate
CID 54120703
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
methoxymethyl 4-aminobenzoate
CID 65364414
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
CID 131860391
ethyl 4-aminobenzoate
CID 2337
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
4-aminobenzenecarbothioic S-acid
CID 18539755
4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(1-(4-aminophenyl)ethanone);yttrium
CID 58212341

Frequently Asked Questions

What is the IUPAC name of S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate?
The IUPAC name of S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate (CID 118964681) is S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate.
What is the SMILES notation for S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate?
The canonical SMILES for S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate is Nc1ccc(C(=O)SCOCOCO)cc1.
What is the InChIKey of S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate?
The InChIKey is JUKHJWVIXGUXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c11-9-3-1-8(2-4-9)10(13)16-7-15-6-14-5-12/h1-4,12H,5-7,11H2.
What are the key properties of S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate?
S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate has a molecular weight of 243.28 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(hydroxymethoxymethoxymethyl) 4-aminobenzenecarbothioate is sourced from PubChem (CID 118964681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).