3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol

C15H25NO2S — CID 66126439

IUPAC3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
SMILESCCOc1ccc(C(C)NC)cc1CSCCCO
InChIInChI=1S/C15H25NO2S/c1-4-18-15-7-6-13(12(2)16-3)10-14(15)11-19-9-5-8-17/h6-7,10,12,16-17H,4-5,8-9,11H2,1-3H3
InChIKeyDKQOEPDMZPWAIW-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.98
Rot. Bonds9

About 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol

3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol (PubChem CID 66126439) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
PubChem CID66126439
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
SMILESCCOc1ccc(C(C)NC)cc1CSCCCO
InChIInChI=1S/C15H25NO2S/c1-4-18-15-7-6-13(12(2)16-3)10-14(15)11-19-9-5-8-17/h6-7,10,12,16-17H,4-5,8-9,11H2,1-3H3
InChIKeyDKQOEPDMZPWAIW-UHFFFAOYSA-N
XLogP2.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66127935
1-[4-ethoxy-3-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]-N-methylethanamine
CID 106927422
1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine
CID 64650704
1-(4-ethoxy-3-methylphenyl)-N-methylethanamine
CID 82491203
1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764224
2-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]ethanol
CID 64612522
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
CID 64612587
2-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methyl]pyridazin-3-one
CID 62849248
5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 114216751
6-[2-chloro-4-[1-(methylamino)ethyl]phenoxy]hexan-1-ol
CID 107702855
5-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 62228216

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol (CID 66126439) is 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol is CCOc1ccc(C(C)NC)cc1CSCCCO.
What is the InChIKey of 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol?
The InChIKey is DKQOEPDMZPWAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-4-18-15-7-6-13(12(2)16-3)10-14(15)11-19-9-5-8-17/h6-7,10,12,16-17H,4-5,8-9,11H2,1-3H3.
What are the key properties of 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol?
3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol has a molecular weight of 283.44 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol is sourced from PubChem (CID 66126439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).