ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate

C19H43NO4S — CID 142541943

IUPACethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate
SMILESCC.CCC.CCCOCCOCCNC(=O)OC1CCC(S)CC1.[H][H]
InChIInChI=1S/C14H27NO4S.C3H8.C2H6.H2/c1-2-8-17-10-11-18-9-7-15-14(16)19-12-3-5-13(20)6-4-12;1-3-2;1-2;/h12-13,20H,2-11H2,1H3,(H,15,16);3H2,1-2H3;1-2H3;1H
InChIKeyVAQOIOJFXUHYKE-UHFFFAOYSA-N
MW381.62 g/mol
LogP5.09
Rot. Bonds9

About ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate

ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate (PubChem CID 142541943) has the molecular formula C19H43NO4S and a molecular weight of 381.62 g/mol. Its IUPAC name is ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Nameethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate
PubChem CID142541943
Molecular FormulaC19H43NO4S
Molecular Weight381.62 g/mol
Exact Mass381.29
IUPAC Nameethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate
SMILESCC.CCC.CCCOCCOCCNC(=O)OC1CCC(S)CC1.[H][H]
InChIInChI=1S/C14H27NO4S.C3H8.C2H6.H2/c1-2-8-17-10-11-18-9-7-15-14(16)19-12-3-5-13(20)6-4-12;1-3-2;1-2;/h12-13,20H,2-11H2,1H3,(H,15,16);3H2,1-2H3;1-2H3;1H
InChIKeyVAQOIOJFXUHYKE-UHFFFAOYSA-N
XLogP5.09
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142542065
molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]carbamate
CID 142541779
ethane;molecular hydrogen;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142541980
2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
CID 142542016
methane;molecular hydrogen;propane;2-[2-[2-[2-[2-[2-[(4-sulfanylcyclohexyl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-oxopentanoate
CID 142542110
ethane;propanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142541990
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
ethane;3-methylbutanal;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142541752
[(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
[(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
[(1S)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(1S)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171318905
ethane;ethyl N-(2-propoxyethyl)carbamate
CID 167457488

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate?
The IUPAC name of ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate (CID 142541943) is ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate.
What is the SMILES notation for ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate?
The canonical SMILES for ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate is CC.CCC.CCCOCCOCCNC(=O)OC1CCC(S)CC1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate?
The InChIKey is VAQOIOJFXUHYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S.C3H8.C2H6.H2/c1-2-8-17-10-11-18-9-7-15-14(16)19-12-3-5-13(20)6-4-12;1-3-2;1-2;/h12-13,20H,2-11H2,1H3,(H,15,16);3H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate?
ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate has a molecular weight of 381.62 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;propane;(4-sulfanylcyclohexyl) N-[2-(2-propoxyethoxy)ethyl]carbamate is sourced from PubChem (CID 142541943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).