2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide

C13H17NO2S — CID 54977500

IUPAC2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1COCC1CCOC1
InChIInChI=1S/C13H17NO2S/c14-13(17)12-4-2-1-3-11(12)9-16-8-10-5-6-15-7-10/h1-4,10H,5-9H2,(H2,14,17)
InChIKeyLAKIKLIBWQAKAZ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.87
Rot. Bonds5

About 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide

2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide (PubChem CID 54977500) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
PubChem CID54977500
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1COCC1CCOC1
InChIInChI=1S/C13H17NO2S/c14-13(17)12-4-2-1-3-11(12)9-16-8-10-5-6-15-7-10/h1-4,10H,5-9H2,(H2,14,17)
InChIKeyLAKIKLIBWQAKAZ-UHFFFAOYSA-N
XLogP1.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide
CID 65343766
2-(oxan-4-ylmethoxymethyl)benzoic acid
CID 55134340
[2-(oxan-4-ylmethoxymethyl)phenyl]methanamine
CID 62382964
5-fluoro-2-(oxolan-3-ylmethoxymethyl)benzoic acid
CID 63292791
3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide
CID 62384281
2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 80714277
[5-(oxolan-3-ylmethoxymethyl)thiophen-2-yl]methanamine
CID 107558808
2-(cyclopropylmethoxymethyl)benzohydrazide
CID 63575207
3-[(2-ethylphenyl)methoxymethyl]oxetane
CID 150275433
2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
2-(2-propan-2-yloxyethoxymethyl)benzenecarbothioamide
CID 24690783
2-[(2-chlorophenyl)methoxy]-N-(oxolan-3-ylmethyl)ethanamine
CID 62564827

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide?
The IUPAC name of 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide (CID 54977500) is 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide?
The canonical SMILES for 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide is NC(=S)c1ccccc1COCC1CCOC1.
What is the InChIKey of 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide?
The InChIKey is LAKIKLIBWQAKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c14-13(17)12-4-2-1-3-11(12)9-16-8-10-5-6-15-7-10/h1-4,10H,5-9H2,(H2,14,17).
What are the key properties of 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide?
2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide has a molecular weight of 251.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-ylmethoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 54977500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).