2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol

C21H26O3S2 — CID 165010851

IUPAC2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol
SMILESC=C(CSc1ccc(OCCC)cc1)CSc1ccc(OCCO)cc1
InChIInChI=1S/C21H26O3S2/c1-3-13-23-18-4-8-20(9-5-18)25-15-17(2)16-26-21-10-6-19(7-11-21)24-14-12-22/h4-11,22H,2-3,12-16H2,1H3
InChIKeyFLXNCSOGRIRHJW-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.29
Rot. Bonds12

About 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol

2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol (PubChem CID 165010851) has the molecular formula C21H26O3S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol
PubChem CID165010851
Molecular FormulaC21H26O3S2
Molecular Weight390.57 g/mol
Exact Mass390.13
IUPAC Name2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol
SMILESC=C(CSc1ccc(OCCC)cc1)CSc1ccc(OCCO)cc1
InChIInChI=1S/C21H26O3S2/c1-3-13-23-18-4-8-20(9-5-18)25-15-17(2)16-26-21-10-6-19(7-11-21)24-14-12-22/h4-11,22H,2-3,12-16H2,1H3
InChIKeyFLXNCSOGRIRHJW-UHFFFAOYSA-N
XLogP5.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[4-(2-hydroxyethoxy)phenyl]sulfanyl-2,2-dimethylpropyl]sulfanylphenoxy]ethanol
CID 167002570
CID 162335780
CID 162335780
5-(4-propoxyphenoxy)pentan-1-ol
CID 62227500
3,4-bis(2-hydroxyethylsulfanyl)-1-(4-propoxyphenyl)pyrrole-2,5-dione
CID 11538214
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
CID 57452703
CID 57452703
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-chloro-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]-2-(trifluoromethyl)benzene
CID 58534144
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)
CID 70570069
4-(2-methylidenebutylsulfanyl)phenol
CID 66039013

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol (CID 165010851) is 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol is C=C(CSc1ccc(OCCC)cc1)CSc1ccc(OCCO)cc1.
What is the InChIKey of 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol?
The InChIKey is FLXNCSOGRIRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S2/c1-3-13-23-18-4-8-20(9-5-18)25-15-17(2)16-26-21-10-6-19(7-11-21)24-14-12-22/h4-11,22H,2-3,12-16H2,1H3.
What are the key properties of 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol?
2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol has a molecular weight of 390.57 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-propoxyphenyl)sulfanylmethyl]prop-2-enylsulfanyl]phenoxy]ethanol is sourced from PubChem (CID 165010851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).