1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene

C14H18OS2 — CID 71407151

IUPAC1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene
SMILESC#CCOc1ccccc1C(SCC)SCC
InChIInChI=1S/C14H18OS2/c1-4-11-15-13-10-8-7-9-12(13)14(16-5-2)17-6-3/h1,7-10,14H,5-6,11H2,2-3H3
InChIKeyWFYHBSUBDGBUOA-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.20
Rot. Bonds7

About 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene

1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene (PubChem CID 71407151) has the molecular formula C14H18OS2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene
PubChem CID71407151
Molecular FormulaC14H18OS2
Molecular Weight266.43 g/mol
Exact Mass266.08
IUPAC Name1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene
SMILESC#CCOc1ccccc1C(SCC)SCC
InChIInChI=1S/C14H18OS2/c1-4-11-15-13-10-8-7-9-12(13)14(16-5-2)17-6-3/h1,7-10,14H,5-6,11H2,2-3H3
InChIKeyWFYHBSUBDGBUOA-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-prop-2-ynoxyphenyl)propan-1-ol
CID 63365133
1-prop-2-ynoxy-2-[6-(2-prop-2-ynoxyphenoxy)hexa-2,4-diynoxy]benzene
CID 11089987
1-[bis(propylsulfanyl)methyl]-2-methoxybenzene
CID 15503381
N-methyl-2-prop-2-ynoxyaniline
CID 130693648
1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
CID 101140556
1-(5-methyl-2-prop-2-ynoxyphenyl)ethanamine
CID 60889989
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
2-prop-2-ynoxybenzonitrile
CID 11040948
2-methyl-1-(2-prop-2-ynoxyphenoxy)propan-2-ol
CID 109416531
1-(2-methoxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 103902552
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
1-[bis(2-ethoxyphenyl)methyl]-2-ethoxybenzene
CID 173071394

Frequently Asked Questions

What is the IUPAC name of 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene?
The IUPAC name of 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene (CID 71407151) is 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene.
What is the SMILES notation for 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene?
The canonical SMILES for 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene is C#CCOc1ccccc1C(SCC)SCC.
What is the InChIKey of 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene?
The InChIKey is WFYHBSUBDGBUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS2/c1-4-11-15-13-10-8-7-9-12(13)14(16-5-2)17-6-3/h1,7-10,14H,5-6,11H2,2-3H3.
What are the key properties of 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene?
1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene has a molecular weight of 266.43 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(ethylsulfanyl)methyl]-2-prop-2-ynoxybenzene is sourced from PubChem (CID 71407151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).