4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide

C13H17NO3S — CID 63557243

IUPAC4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOC2CCOC2)cc1
InChIInChI=1S/C13H17NO3S/c14-13(18)10-1-3-11(4-2-10)16-7-8-17-12-5-6-15-9-12/h1-4,12H,5-9H2,(H2,14,18)
InChIKeyOSTLALDLXCNMIG-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.51
Rot. Bonds6

About 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide

4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide (PubChem CID 63557243) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide
PubChem CID63557243
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCOC2CCOC2)cc1
InChIInChI=1S/C13H17NO3S/c14-13(18)10-1-3-11(4-2-10)16-7-8-17-12-5-6-15-9-12/h1-4,12H,5-9H2,(H2,14,18)
InChIKeyOSTLALDLXCNMIG-UHFFFAOYSA-N
XLogP1.51
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenoxy)ethoxy]oxolane
CID 63559292
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
4-[2-(oxan-4-ylmethoxy)ethoxy]benzenecarbothioamide
CID 62381887
N-(4-carbamothioylphenyl)-3-(oxolan-3-yloxy)propanamide
CID 63556653
4-[3-(4-methylcyclohexyl)oxypropoxy]benzenecarbothioamide
CID 43291210
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
4-(oxetan-3-yloxy)benzenecarbothioamide
CID 115669739
4-[2-hydroxy-3-[methyl(oxolan-3-yl)amino]propoxy]benzenecarbothioamide
CID 82736897
4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 63712202
N-(4-carbamothioylphenyl)-3-(oxan-4-yloxy)propanamide
CID 61287787
4-[2-(oxetan-3-yloxy)ethylsulfonyl]benzenecarbothioamide
CID 102606396
3-(2-cyclohexyloxyethoxy)benzenecarbothioamide
CID 43291051

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide (CID 63557243) is 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCOC2CCOC2)cc1.
What is the InChIKey of 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide?
The InChIKey is OSTLALDLXCNMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c14-13(18)10-1-3-11(4-2-10)16-7-8-17-12-5-6-15-9-12/h1-4,12H,5-9H2,(H2,14,18).
What are the key properties of 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide?
4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide has a molecular weight of 267.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63557243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).