ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one

C19H41NOS — CID 158849572

IUPACethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one
SMILESC.C.CC.CC(C)=O.CCC.CNCc1ccccc1SC
InChIInChI=1S/C9H13NS.C3H6O.C3H8.C2H6.2CH4/c1-10-7-8-5-3-4-6-9(8)11-2;1-3(2)4;1-3-2;1-2;;/h3-6,10H,7H2,1-2H3;1-2H3;3H2,1-2H3;1-2H3;2*1H4
InChIKeyIZGTZOOBWIFHOK-UHFFFAOYSA-N
MW331.61 g/mol
LogP6.44
Rot. Bonds3

About ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one

ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one (PubChem CID 158849572) has the molecular formula C19H41NOS and a molecular weight of 331.61 g/mol. Its IUPAC name is ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one.

Molecular Properties

Compound Nameethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one
PubChem CID158849572
Molecular FormulaC19H41NOS
Molecular Weight331.61 g/mol
Exact Mass331.29
IUPAC Nameethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one
SMILESC.C.CC.CC(C)=O.CCC.CNCc1ccccc1SC
InChIInChI=1S/C9H13NS.C3H6O.C3H8.C2H6.2CH4/c1-10-7-8-5-3-4-6-9(8)11-2;1-3(2)4;1-3-2;1-2;;/h3-6,10H,7H2,1-2H3;1-2H3;3H2,1-2H3;1-2H3;2*1H4
InChIKeyIZGTZOOBWIFHOK-UHFFFAOYSA-N
XLogP6.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylsulfanylphenyl)-N-propylacetamide
CID 110485576
methyl N-[(2-methylsulfanylphenyl)methyl]carbamate
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N-methyl-1-[2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63805324
N-(1-hydroxybutan-2-yl)-2-(2-methylsulfanylphenyl)acetamide
CID 110466057
1-[[(2S)-2-aminobutanoyl]amino]-3-[(2-methylsulfanylphenyl)methyl]urea
CID 58917863
(E)-but-2-enedioic acid;2-[2-(methylaminomethyl)phenyl]sulfanylphenol
CID 6449759
N-methyl-1-(2-pyrimidin-2-ylsulfanylphenyl)methanamine
CID 63804628
N-methyl-1-[2-(3-methylbutan-2-ylsulfanyl)phenyl]methanamine
CID 107761549
1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
CID 113408523
3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66126631
6-amino-N-[(2-methylsulfanylphenyl)methyl]hexanamide
CID 110482652
2-methoxy-N-[2-(2-methylsulfanylphenyl)ethyl]acetamide
CID 110479161

Frequently Asked Questions

What is the IUPAC name of ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one?
The IUPAC name of ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one (CID 158849572) is ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one.
What is the SMILES notation for ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one?
The canonical SMILES for ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one is C.C.CC.CC(C)=O.CCC.CNCc1ccccc1SC.
What is the InChIKey of ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one?
The InChIKey is IZGTZOOBWIFHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C3H6O.C3H8.C2H6.2CH4/c1-10-7-8-5-3-4-6-9(8)11-2;1-3(2)4;1-3-2;1-2;;/h3-6,10H,7H2,1-2H3;1-2H3;3H2,1-2H3;1-2H3;2*1H4.
What are the key properties of ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one?
ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one has a molecular weight of 331.61 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;N-methyl-1-(2-methylsulfanylphenyl)methanamine;propane;propan-2-one is sourced from PubChem (CID 158849572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).