[2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate

C18H25NO5S — CID 54136669

IUPAC[2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate
SMILESCC(C)C(=O)C(C)(C)SN(C)C(=O)Oc1ccccc1C1OCCO1
InChIInChI=1S/C18H25NO5S/c1-12(2)15(20)18(3,4)25-19(5)17(21)24-14-9-7-6-8-13(14)16-22-10-11-23-16/h6-9,12,16H,10-11H2,1-5H3
InChIKeyNYEXINTZTRSXCP-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.81
Rot. Bonds6

About [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate

[2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate (PubChem CID 54136669) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate.

Molecular Properties

Compound Name[2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate
PubChem CID54136669
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name[2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate
SMILESCC(C)C(=O)C(C)(C)SN(C)C(=O)Oc1ccccc1C1OCCO1
InChIInChI=1S/C18H25NO5S/c1-12(2)15(20)18(3,4)25-19(5)17(21)24-14-9-7-6-8-13(14)16-22-10-11-23-16/h6-9,12,16H,10-11H2,1-5H3
InChIKeyNYEXINTZTRSXCP-UHFFFAOYSA-N
XLogP3.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate?
The IUPAC name of [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate (CID 54136669) is [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate.
What is the SMILES notation for [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate?
The canonical SMILES for [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate is CC(C)C(=O)C(C)(C)SN(C)C(=O)Oc1ccccc1C1OCCO1.
What is the InChIKey of [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate?
The InChIKey is NYEXINTZTRSXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-12(2)15(20)18(3,4)25-19(5)17(21)24-14-9-7-6-8-13(14)16-22-10-11-23-16/h6-9,12,16H,10-11H2,1-5H3.
What are the key properties of [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate?
[2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate has a molecular weight of 367.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxolan-2-yl)phenyl] N-(2,4-dimethyl-3-oxopentan-2-yl)sulfanyl-N-methylcarbamate is sourced from PubChem (CID 54136669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).