[(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene

C15H22O3S — CID 10924025

IUPAC[(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene
SMILESCCO/C(=C\Sc1ccccc1)C(OCC)OCC
InChIInChI=1S/C15H22O3S/c1-4-16-14(15(17-5-2)18-6-3)12-19-13-10-8-7-9-11-13/h7-12,15H,4-6H2,1-3H3/b14-12-
InChIKeyQEGBUFUXVJINES-OWBHPGMISA-N
MW282.40 g/mol
LogP4.06
Rot. Bonds9

About [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene

[(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene (PubChem CID 10924025) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene
PubChem CID10924025
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name[(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene
SMILESCCO/C(=C\Sc1ccccc1)C(OCC)OCC
InChIInChI=1S/C15H22O3S/c1-4-16-14(15(17-5-2)18-6-3)12-19-13-10-8-7-9-11-13/h7-12,15H,4-6H2,1-3H3/b14-12-
InChIKeyQEGBUFUXVJINES-OWBHPGMISA-N
XLogP4.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
[(2,2-Dimethoxyethyl)thio]benzene
CID 10584119
4-[(2,2-Diethoxyethyl)sulfanyl]-1,2-difluorobenzene
CID 55248980
(2,2-Diethoxyethyl)(2-fluorophenyl)sulfane
CID 63630437
1-[(2,2-Diethoxyethyl)thio]-3-fluorobenzene
CID 69836577
2-(Phenylsulfanylmethyl)-1,3-dioxolane
CID 10488127
2-Phenylsulfanyl-1,3-dioxolane
CID 14388133
[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene
CID 10966576
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116

Frequently Asked Questions

What is the IUPAC name of [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene?
The IUPAC name of [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene (CID 10924025) is [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene?
The canonical SMILES for [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene is CCO/C(=C\Sc1ccccc1)C(OCC)OCC.
What is the InChIKey of [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene?
The InChIKey is QEGBUFUXVJINES-OWBHPGMISA-N. The full InChI is InChI=1S/C15H22O3S/c1-4-16-14(15(17-5-2)18-6-3)12-19-13-10-8-7-9-11-13/h7-12,15H,4-6H2,1-3H3/b14-12-.
What are the key properties of [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene?
[(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene has a molecular weight of 282.40 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2,3,3-triethoxyprop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 10924025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).