ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal

C27H41NO5S — CID 156746770

IUPACethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal
SMILESC=C(C)C=O.CC.CNCCOC.Cc1ccc(SCC(COc2ccccc2)OC=O)cc1
InChIInChI=1S/C17H18O3S.C4H11NO.C4H6O.C2H6/c1-14-7-9-17(10-8-14)21-12-16(20-13-18)11-19-15-5-3-2-4-6-15;1-5-3-4-6-2;1-4(2)3-5;1-2/h2-10,13,16H,11-12H2,1H3;5H,3-4H2,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyVGHMWAJUZYQHMW-UHFFFAOYSA-N
MW491.69 g/mol
LogP5.35
Rot. Bonds12

About ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal

ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal (PubChem CID 156746770) has the molecular formula C27H41NO5S and a molecular weight of 491.69 g/mol. Its IUPAC name is ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal.

Molecular Properties

Compound Nameethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal
PubChem CID156746770
Molecular FormulaC27H41NO5S
Molecular Weight491.69 g/mol
Exact Mass491.27
IUPAC Nameethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal
SMILESC=C(C)C=O.CC.CNCCOC.Cc1ccc(SCC(COc2ccccc2)OC=O)cc1
InChIInChI=1S/C17H18O3S.C4H11NO.C4H6O.C2H6/c1-14-7-9-17(10-8-14)21-12-16(20-13-18)11-19-15-5-3-2-4-6-15;1-5-3-4-6-2;1-4(2)3-5;1-2/h2-10,13,16H,11-12H2,1H3;5H,3-4H2,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyVGHMWAJUZYQHMW-UHFFFAOYSA-N
XLogP5.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.69
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane
CID 155718948
2-methylprop-1-ene;1-phenoxyhexan-2-yl formate
CID 142355266
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfanylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23111056
N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride
CID 18793106
(2R)-1-phenoxy-3-(2-phenylsulfanylethylamino)propan-2-ol
CID 10685878
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
2-[4-[4-methoxy-2-[(4-methylphenoxy)methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid
CID 70967247
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
[1-phenoxy-3-[4-[4-(3-phenoxy-2-prop-2-enoyloxypropyl)sulfanylphenyl]sulfonylphenyl]sulfanylpropan-2-yl] prop-2-enoate
CID 23110995
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 23389656

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal?
The IUPAC name of ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal (CID 156746770) is ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal.
What is the SMILES notation for ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal?
The canonical SMILES for ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal is C=C(C)C=O.CC.CNCCOC.Cc1ccc(SCC(COc2ccccc2)OC=O)cc1.
What is the InChIKey of ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal?
The InChIKey is VGHMWAJUZYQHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S.C4H11NO.C4H6O.C2H6/c1-14-7-9-17(10-8-14)21-12-16(20-13-18)11-19-15-5-3-2-4-6-15;1-5-3-4-6-2;1-4(2)3-5;1-2/h2-10,13,16H,11-12H2,1H3;5H,3-4H2,1-2H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal?
ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal has a molecular weight of 491.69 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal is sourced from PubChem (CID 156746770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).