3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline

C12H17NOS — CID 106493960

IUPAC3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
SMILESCc1cc(N)cc(SCC2CCCO2)c1
InChIInChI=1S/C12H17NOS/c1-9-5-10(13)7-12(6-9)15-8-11-3-2-4-14-11/h5-7,11H,2-4,8,13H2,1H3
InChIKeyTZTJPFQBWBPFCN-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.85
Rot. Bonds3

About 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline

3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline (PubChem CID 106493960) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
PubChem CID106493960
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline
SMILESCc1cc(N)cc(SCC2CCCO2)c1
InChIInChI=1S/C12H17NOS/c1-9-5-10(13)7-12(6-9)15-8-11-3-2-4-14-11/h5-7,11H,2-4,8,13H2,1H3
InChIKeyTZTJPFQBWBPFCN-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-2-ylmethylsulfanyl)aniline
CID 43299447
4-(oxan-2-ylmethylsulfanyl)aniline
CID 43299346
2-amino-4-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494047
[4-methyl-2-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494989
3-amino-5-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 113396103
2-amino-5-(oxolan-2-ylmethylsulfanyl)benzamide
CID 106495136
6-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-amine
CID 106497698
4-chloro-5-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzene-1,3-diamine
CID 106494052
5-bromo-6-(oxolan-2-ylmethylsulfanyl)pyridin-3-amine
CID 106494015
2-[(4-phenylphenyl)sulfanylmethyl]oxolane
CID 60518989
6-(oxolan-2-ylmethylsulfanyl)pyridin-3-amine
CID 43301504
2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 106496534

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline (CID 106493960) is 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline is Cc1cc(N)cc(SCC2CCCO2)c1.
What is the InChIKey of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline?
The InChIKey is TZTJPFQBWBPFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9-5-10(13)7-12(6-9)15-8-11-3-2-4-14-11/h5-7,11H,2-4,8,13H2,1H3.
What are the key properties of 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline?
3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline has a molecular weight of 223.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(oxolan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 106493960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).