ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane

C13H31NO5S — CID 176698537

IUPACethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane
SMILESCCO.CCOCCCNC(=O)OCC.CCOSC
InChIInChI=1S/C8H17NO3.C3H8OS.C2H6O/c1-3-11-7-5-6-9-8(10)12-4-2;1-3-4-5-2;1-2-3/h3-7H2,1-2H3,(H,9,10);3H2,1-2H3;3H,2H2,1H3
InChIKeyIFXUMBVYBFVOSH-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.46
Rot. Bonds8

About ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane

ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane (PubChem CID 176698537) has the molecular formula C13H31NO5S and a molecular weight of 313.46 g/mol. Its IUPAC name is ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane.

Molecular Properties

Compound Nameethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane
PubChem CID176698537
Molecular FormulaC13H31NO5S
Molecular Weight313.46 g/mol
Exact Mass313.19
IUPAC Nameethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane
SMILESCCO.CCOCCCNC(=O)OCC.CCOSC
InChIInChI=1S/C8H17NO3.C3H8OS.C2H6O/c1-3-11-7-5-6-9-8(10)12-4-2;1-3-4-5-2;1-2-3/h3-7H2,1-2H3,(H,9,10);3H2,1-2H3;3H,2H2,1H3
InChIKeyIFXUMBVYBFVOSH-UHFFFAOYSA-N
XLogP2.46
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3-prop-2-ynoxypropyl)carbamate
CID 142615983
3-(ethoxycarbonylamino)propyl ethyl carbonate
CID 91713462
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
propan-2-yl N-(3-ethoxypropyl)carbamate
CID 116653800
2-hydroxyethyl N-(3-propoxypropyl)carbamate
CID 82947518
2-(2-aminoethoxy)-N-(3-ethoxypropyl)acetamide
CID 79463091
ethyl N-propylcarbamate
CID 12199
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545
1-(3-ethoxypropyl)-3-ethylurea
CID 108890430
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
N-[3-(2-ethoxyethoxy)propyl]acetamide
CID 129212456
5-(ethoxycarbonylamino)pentyl ethyl carbonate
CID 91703064

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane?
The IUPAC name of ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane (CID 176698537) is ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane.
What is the SMILES notation for ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane?
The canonical SMILES for ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane is CCO.CCOCCCNC(=O)OCC.CCOSC.
What is the InChIKey of ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane?
The InChIKey is IFXUMBVYBFVOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3.C3H8OS.C2H6O/c1-3-11-7-5-6-9-8(10)12-4-2;1-3-4-5-2;1-2-3/h3-7H2,1-2H3,(H,9,10);3H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane?
ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane has a molecular weight of 313.46 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl N-(3-ethoxypropyl)carbamate;methylsulfanyloxyethane is sourced from PubChem (CID 176698537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).