5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole

C19H14O3S — CID 135087068

IUPAC5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole
SMILESC#CCOC(C#CSc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14O3S/c1-2-11-20-17(10-12-23-16-6-4-3-5-7-16)15-8-9-18-19(13-15)22-14-21-18/h1,3-9,13,17H,11,14H2
InChIKeyVJTLYERXKUOORN-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.86
Rot. Bonds4

About 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole

5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole (PubChem CID 135087068) has the molecular formula C19H14O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole
PubChem CID135087068
Molecular FormulaC19H14O3S
Molecular Weight322.38 g/mol
Exact Mass322.07
IUPAC Name5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole
SMILESC#CCOC(C#CSc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H14O3S/c1-2-11-20-17(10-12-23-16-6-4-3-5-7-16)15-8-9-18-19(13-15)22-14-21-18/h1,3-9,13,17H,11,14H2
InChIKeyVJTLYERXKUOORN-UHFFFAOYSA-N
XLogP3.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[oxiran-2-yl(prop-2-ynoxy)methyl]-1,3-benzodioxole
CID 10681062
5-[1-[1-(1,3-benzodioxol-5-yl)prop-2-ynoxy]prop-2-ynyl]-1,3-benzodioxole
CID 176887945
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
1-(1,3-benzodioxol-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 113348671
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
1-(1,3-benzodioxol-5-yl)-4-(1-ethoxyethoxy)but-2-yn-1-ol
CID 23050461
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
5-(1-phenylmethoxybut-3-enyl)-1,3-benzodioxole
CID 90886138
2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46007808

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole?
The IUPAC name of 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole (CID 135087068) is 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole?
The canonical SMILES for 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole is C#CCOC(C#CSc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole?
The InChIKey is VJTLYERXKUOORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3S/c1-2-11-20-17(10-12-23-16-6-4-3-5-7-16)15-8-9-18-19(13-15)22-14-21-18/h1,3-9,13,17H,11,14H2.
What are the key properties of 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole?
5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole has a molecular weight of 322.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylsulfanyl-1-prop-2-ynoxyprop-2-ynyl)-1,3-benzodioxole is sourced from PubChem (CID 135087068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).