molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate

C21H45NO5S — CID 142541779

IUPACmolecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate
SMILESCC(=O)CCOCCOCCNC(=O)OC1CCC(S)CC1.CCC.CCC.[H][H]
InChIInChI=1S/C15H27NO5S.2C3H8.H2/c1-12(17)6-8-19-10-11-20-9-7-16-15(18)21-13-2-4-14(22)5-3-13;2*1-3-2;/h13-14,22H,2-11H2,1H3,(H,16,18);2*3H2,1-2H3;1H
InChIKeyKLMQSKRITZZABD-UHFFFAOYSA-N
MW423.66 g/mol
LogP5.04
Rot. Bonds10

About molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate

molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate (PubChem CID 142541779) has the molecular formula C21H45NO5S and a molecular weight of 423.66 g/mol. Its IUPAC name is molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namemolecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate
PubChem CID142541779
Molecular FormulaC21H45NO5S
Molecular Weight423.66 g/mol
Exact Mass423.30
IUPAC Namemolecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate
SMILESCC(=O)CCOCCOCCNC(=O)OC1CCC(S)CC1.CCC.CCC.[H][H]
InChIInChI=1S/C15H27NO5S.2C3H8.H2/c1-12(17)6-8-19-10-11-20-9-7-16-15(18)21-13-2-4-14(22)5-3-13;2*1-3-2;/h13-14,22H,2-11H2,1H3,(H,16,18);2*3H2,1-2H3;1H
InChIKeyKLMQSKRITZZABD-UHFFFAOYSA-N
XLogP5.04
TPSA73.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.66
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;molecular hydrogen;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142541980
methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 142542110
ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate
CID 142541943
(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142542065
methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142542023
2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
CID 142542016
ethane;propanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142541990
(4-propan-2-ylsulfanylcyclohexyl) N-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 142542081
ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142541752
3-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]propanoic acid
CID 169491139
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 137334019
[(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167312923

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate?
The IUPAC name of molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate (CID 142541779) is molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate is CC(=O)CCOCCOCCNC(=O)OC1CCC(S)CC1.CCC.CCC.[H][H].
What is the InChIKey of molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate?
The InChIKey is KLMQSKRITZZABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5S.2C3H8.H2/c1-12(17)6-8-19-10-11-20-9-7-16-15(18)21-13-2-4-14(22)5-3-13;2*1-3-2;/h13-14,22H,2-11H2,1H3,(H,16,18);2*3H2,1-2H3;1H.
What are the key properties of molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate?
molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate has a molecular weight of 423.66 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 142541779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).