N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine

C16H25NOS — CID 62584856

IUPACN-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
SMILESCc1ccc(C)c(SCCNC(C)C2CCCO2)c1
InChIInChI=1S/C16H25NOS/c1-12-6-7-13(2)16(11-12)19-10-8-17-14(3)15-5-4-9-18-15/h6-7,11,14-15,17H,4-5,8-10H2,1-3H3
InChIKeyWNMLVIQPYSWCHK-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.55
Rot. Bonds6

About N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine

N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 62584856) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
PubChem CID62584856
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
SMILESCc1ccc(C)c(SCCNC(C)C2CCCO2)c1
InChIInChI=1S/C16H25NOS/c1-12-6-7-13(2)16(11-12)19-10-8-17-14(3)15-5-4-9-18-15/h6-7,11,14-15,17H,4-5,8-10H2,1-3H3
InChIKeyWNMLVIQPYSWCHK-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine
CID 115479076
N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
CID 62579125
1-(oxolan-2-yl)-N-(2-pyridin-2-ylsulfanylethyl)ethanamine
CID 62579205
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1-(oxolan-2-yl)ethanamine
CID 62577213
N-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-1-(oxolan-2-yl)ethanamine
CID 62577678
4-methyl-1-[2-[1-(oxolan-2-yl)ethylamino]ethyl]pyridin-2-one
CID 55152176
N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208430
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 106816198
N-[(4-fluoro-3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 55039910
1-(oxolan-2-yl)-N-(2-pentylsulfanylethyl)ethanamine
CID 107757086
1-(3,4-difluorophenyl)-2-[1-(oxolan-2-yl)ethylamino]ethanol
CID 54938804
1-(oxolan-2-yl)-N-[2-(3-propan-2-ylphenoxy)ethyl]ethanamine
CID 62571805

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine (CID 62584856) is N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine is Cc1ccc(C)c(SCCNC(C)C2CCCO2)c1.
What is the InChIKey of N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is WNMLVIQPYSWCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12-6-7-13(2)16(11-12)19-10-8-17-14(3)15-5-4-9-18-15/h6-7,11,14-15,17H,4-5,8-10H2,1-3H3.
What are the key properties of N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 279.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 62584856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).