N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane

C25H64N4O4S4 — CID 142211959

IUPACN-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane
SMILESC.C.CC(C)(CN)CCS(=O)CCCS(=O)CCC(C)(C)CNO.CCNCC=O.CCNS.CSC
InChIInChI=1S/C15H34N2O3S2.C4H9NO.C2H7NS.C2H6S.2CH4/c1-14(2,12-16)6-10-21(19)8-5-9-22(20)11-7-15(3,4)13-17-18;1-2-5-3-4-6;1-2-3-4;1-3-2;;/h17-18H,5-13,16H2,1-4H3;4-5H,2-3H2,1H3;3-4H,2H2,1H3;1-2H3;2*1H4
InChIKeyVPVKYOXGGKUZKA-UHFFFAOYSA-N
MW613.08 g/mol
LogP4.13
Rot. Bonds17

About N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane

N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane (PubChem CID 142211959) has the molecular formula C25H64N4O4S4 and a molecular weight of 613.08 g/mol. Its IUPAC name is N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane.

Molecular Properties

Compound NameN-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane
PubChem CID142211959
Molecular FormulaC25H64N4O4S4
Molecular Weight613.08 g/mol
Exact Mass612.38
IUPAC NameN-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane
SMILESC.C.CC(C)(CN)CCS(=O)CCCS(=O)CCC(C)(C)CNO.CCNCC=O.CCNS.CSC
InChIInChI=1S/C15H34N2O3S2.C4H9NO.C2H7NS.C2H6S.2CH4/c1-14(2,12-16)6-10-21(19)8-5-9-22(20)11-7-15(3,4)13-17-18;1-2-5-3-4-6;1-2-3-4;1-3-2;;/h17-18H,5-13,16H2,1-4H3;4-5H,2-3H2,1H3;3-4H,2H2,1H3;1-2H3;2*1H4
InChIKeyVPVKYOXGGKUZKA-UHFFFAOYSA-N
XLogP4.13
TPSA133.55 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 54.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane?
The IUPAC name of N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane (CID 142211959) is N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane.
What is the SMILES notation for N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane?
The canonical SMILES for N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane is C.C.CC(C)(CN)CCS(=O)CCCS(=O)CCC(C)(C)CNO.CCNCC=O.CCNS.CSC.
What is the InChIKey of N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane?
The InChIKey is VPVKYOXGGKUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N2O3S2.C4H9NO.C2H7NS.C2H6S.2CH4/c1-14(2,12-16)6-10-21(19)8-5-9-22(20)11-7-15(3,4)13-17-18;1-2-5-3-4-6;1-2-3-4;1-3-2;;/h17-18H,5-13,16H2,1-4H3;4-5H,2-3H2,1H3;3-4H,2H2,1H3;1-2H3;2*1H4.
What are the key properties of N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane?
N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane has a molecular weight of 613.08 g/mol, XLogP of 4.13, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-amino-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutyl]hydroxylamine;2-(ethylamino)acetaldehyde;N-ethylthiohydroxylamine;methane;methylsulfanylmethane is sourced from PubChem (CID 142211959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).