2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane

C21H34O3S — CID 13215969

IUPAC2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane
SMILESCOC(CCCCCCCCCC1(C)OCCO1)Sc1ccccc1
InChIInChI=1S/C21H34O3S/c1-21(23-17-18-24-21)16-12-7-5-3-4-6-11-15-20(22-2)25-19-13-9-8-10-14-19/h8-10,13-14,20H,3-7,11-12,15-18H2,1-2H3
InChIKeyNVGGKZOUXSOZMM-UHFFFAOYSA-N
MW366.57 g/mol
LogP6.03
Rot. Bonds13

About 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane

2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane (PubChem CID 13215969) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane
PubChem CID13215969
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane
SMILESCOC(CCCCCCCCCC1(C)OCCO1)Sc1ccccc1
InChIInChI=1S/C21H34O3S/c1-21(23-17-18-24-21)16-12-7-5-3-4-6-11-15-20(22-2)25-19-13-9-8-10-14-19/h8-10,13-14,20H,3-7,11-12,15-18H2,1-2H3
InChIKeyNVGGKZOUXSOZMM-UHFFFAOYSA-N
XLogP6.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.03
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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Frequently Asked Questions

What is the IUPAC name of 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane?
The IUPAC name of 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane (CID 13215969) is 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane is COC(CCCCCCCCCC1(C)OCCO1)Sc1ccccc1.
What is the InChIKey of 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane?
The InChIKey is NVGGKZOUXSOZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-21(23-17-18-24-21)16-12-7-5-3-4-6-11-15-20(22-2)25-19-13-9-8-10-14-19/h8-10,13-14,20H,3-7,11-12,15-18H2,1-2H3.
What are the key properties of 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane?
2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane has a molecular weight of 366.57 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methoxy-10-phenylsulfanyldecyl)-2-methyl-1,3-dioxolane is sourced from PubChem (CID 13215969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).