1-(butylsulfanylmethyl)-2-ethoxybenzene

C13H20OS — CID 112781326

IUPAC1-(butylsulfanylmethyl)-2-ethoxybenzene
SMILESCCCCSCc1ccccc1OCC
InChIInChI=1S/C13H20OS/c1-3-5-10-15-11-12-8-6-7-9-13(12)14-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyZOCQTIHWBZITSA-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.12
Rot. Bonds7

About 1-(butylsulfanylmethyl)-2-ethoxybenzene

1-(butylsulfanylmethyl)-2-ethoxybenzene (PubChem CID 112781326) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(butylsulfanylmethyl)-2-ethoxybenzene.

Molecular Properties

Compound Name1-(butylsulfanylmethyl)-2-ethoxybenzene
PubChem CID112781326
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-(butylsulfanylmethyl)-2-ethoxybenzene
SMILESCCCCSCc1ccccc1OCC
InChIInChI=1S/C13H20OS/c1-3-5-10-15-11-12-8-6-7-9-13(12)14-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyZOCQTIHWBZITSA-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid
CID 43091577
1-ethoxy-2-(methylsulfanylmethyl)benzene
CID 130225008
[2-(butylsulfanylmethyl)phenyl] N-methylcarbamate
CID 13434047
1-decyl-2-ethoxybenzene
CID 175243335
N-[(2-ethoxyphenyl)methyl]hexan-1-amine
CID 4716807
2-[(2-ethoxyphenyl)methylsulfanyl]propan-1-amine
CID 66220330
2-butylsulfanyl-1-(2-ethoxyphenyl)-N-ethylethanamine
CID 64612320
3-[(2-ethoxyphenyl)methylsulfanyl]butan-1-ol
CID 66138593
3-(butylsulfanylmethyl)pyridin-2-amine
CID 62469458
(2-ethoxyphenyl)methanamine;undecan-1-amine
CID 158338223
N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113240149
[2-(pentylsulfanylmethyl)phenyl]boronic acid
CID 107754344

Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfanylmethyl)-2-ethoxybenzene?
The IUPAC name of 1-(butylsulfanylmethyl)-2-ethoxybenzene (CID 112781326) is 1-(butylsulfanylmethyl)-2-ethoxybenzene.
What is the SMILES notation for 1-(butylsulfanylmethyl)-2-ethoxybenzene?
The canonical SMILES for 1-(butylsulfanylmethyl)-2-ethoxybenzene is CCCCSCc1ccccc1OCC.
What is the InChIKey of 1-(butylsulfanylmethyl)-2-ethoxybenzene?
The InChIKey is ZOCQTIHWBZITSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-3-5-10-15-11-12-8-6-7-9-13(12)14-4-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(butylsulfanylmethyl)-2-ethoxybenzene?
1-(butylsulfanylmethyl)-2-ethoxybenzene has a molecular weight of 224.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfanylmethyl)-2-ethoxybenzene is sourced from PubChem (CID 112781326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).