3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide

C13H18N2OS — CID 106494594

IUPAC3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSCC2CCCO2)c1
InChIInChI=1S/C13H18N2OS/c14-13(15)11-4-1-3-10(7-11)8-17-9-12-5-2-6-16-12/h1,3-4,7,12H,2,5-6,8-9H2,(H3,14,15)
InChIKeyGYTAXYVUFTZLIA-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.38
Rot. Bonds5

About 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide

3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide (PubChem CID 106494594) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
PubChem CID106494594
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSCC2CCCO2)c1
InChIInChI=1S/C13H18N2OS/c14-13(15)11-4-1-3-10(7-11)8-17-9-12-5-2-6-16-12/h1,3-4,7,12H,2,5-6,8-9H2,(H3,14,15)
InChIKeyGYTAXYVUFTZLIA-UHFFFAOYSA-N
XLogP2.38
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 24696878
4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 106495405
2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
CID 106494556
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106494229
2-[(3-carbamothioylphenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 82177610
3-(oxan-4-yloxymethyl)benzenecarboximidamide
CID 61288397
N'-hydroxy-2-methoxy-4-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106791859
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 82739133
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
3-methyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 61432084
3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid
CID 106496405
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide (CID 106494594) is 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(CSCC2CCCO2)c1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is GYTAXYVUFTZLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-13(15)11-4-1-3-10(7-11)8-17-9-12-5-2-6-16-12/h1,3-4,7,12H,2,5-6,8-9H2,(H3,14,15).
What are the key properties of 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide?
3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 250.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 106494594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).