2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane

C19H30O3S — CID 10315103

IUPAC2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane
SMILESCOC(CCCCCCCCC1OCCO1)Sc1ccccc1
InChIInChI=1S/C19H30O3S/c1-20-19(23-17-11-7-6-8-12-17)14-10-5-3-2-4-9-13-18-21-15-16-22-18/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3
InChIKeyOGQKOHAWPGJCLL-UHFFFAOYSA-N
MW338.51 g/mol
LogP5.24
Rot. Bonds12

About 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane

2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane (PubChem CID 10315103) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane
PubChem CID10315103
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Name2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane
SMILESCOC(CCCCCCCCC1OCCO1)Sc1ccccc1
InChIInChI=1S/C19H30O3S/c1-20-19(23-17-11-7-6-8-12-17)14-10-5-3-2-4-9-13-18-21-15-16-22-18/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3
InChIKeyOGQKOHAWPGJCLL-UHFFFAOYSA-N
XLogP5.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
2-[3-(Benzenesulfonyl)propyl]-1,3-dioxolane
CID 11118676
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
(Phenylthio)acetic acid, octyl ester
CID 531629
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
11-Phenylsulfanylundecyl acetate
CID 10041835
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101
(Phenylthio)acetic acid, decyl ester
CID 531630
(Phenylthio)acetic acid, nonyl ester
CID 531729
(Phenylthio)acetic acid, undecyl ester
CID 531732

Frequently Asked Questions

What is the IUPAC name of 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane?
The IUPAC name of 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane (CID 10315103) is 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane.
What is the SMILES notation for 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane?
The canonical SMILES for 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane is COC(CCCCCCCCC1OCCO1)Sc1ccccc1.
What is the InChIKey of 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane?
The InChIKey is OGQKOHAWPGJCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3S/c1-20-19(23-17-11-7-6-8-12-17)14-10-5-3-2-4-9-13-18-21-15-16-22-18/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3.
What are the key properties of 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane?
2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane has a molecular weight of 338.51 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methoxy-9-phenylsulfanylnonyl)-1,3-dioxolane is sourced from PubChem (CID 10315103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).