ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium

C16H19O2S+ — CID 152760044

IUPACethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium
SMILESCCOC(=O)[S+](CC)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H19O2S/c1-3-18-16(17)19(4-2)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11H,3-4,12H2,1-2H3/q+1
InChIKeyDWKWNUVRZPQFQZ-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.13
Rot. Bonds4

About ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium

ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium (PubChem CID 152760044) has the molecular formula C16H19O2S+ and a molecular weight of 275.39 g/mol. Its IUPAC name is ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium.

Molecular Properties

Compound Nameethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium
PubChem CID152760044
Molecular FormulaC16H19O2S+
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Nameethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium
SMILESCCOC(=O)[S+](CC)Cc1ccc2ccccc2c1
InChIInChI=1S/C16H19O2S/c1-3-18-16(17)19(4-2)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11H,3-4,12H2,1-2H3/q+1
InChIKeyDWKWNUVRZPQFQZ-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
1-O-ethyl 3-O-(naphthalen-2-ylmethyl) 2-ethylpropanedioate
CID 174363846
ethyl 2-[ethyl-(2-naphthalen-2-ylacetyl)amino]acetate
CID 78901900
ethyl (2S)-2-formyl-3-naphthalen-2-ylpropanoate
CID 125487016
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl (2S)-2-chloro-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
CID 177414354
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
anthracene;ethyl carbamate
CID 174381530
2-(bromomethyl)naphthalene;diethyl 2-(naphthalen-2-ylmethyl)propanedioate;diethyl propanedioate
CID 157426488
ethyl 3-[(Z)-N-(methoxycarbonylamino)-C-(naphthalen-2-ylmethyl)carbonimidoyl]sulfanylpropanoate
CID 14294166

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium?
The IUPAC name of ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium (CID 152760044) is ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium.
What is the SMILES notation for ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium?
The canonical SMILES for ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium is CCOC(=O)[S+](CC)Cc1ccc2ccccc2c1.
What is the InChIKey of ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium?
The InChIKey is DWKWNUVRZPQFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O2S/c1-3-18-16(17)19(4-2)12-13-9-10-14-7-5-6-8-15(14)11-13/h5-11H,3-4,12H2,1-2H3/q+1.
What are the key properties of ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium?
ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium has a molecular weight of 275.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-ethyl-(naphthalen-2-ylmethyl)sulfanium is sourced from PubChem (CID 152760044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).