ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine

C11H22N2S — CID 143615673

IUPACethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine
SMILESCC.CNCCC1=CC=C(SN)CC1
InChIInChI=1S/C9H16N2S.C2H6/c1-11-7-6-8-2-4-9(12-10)5-3-8;1-2/h2,4,11H,3,5-7,10H2,1H3;1-2H3
InChIKeyYAYJOUQUIQQYMI-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.83
Rot. Bonds4

About ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine

ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine (PubChem CID 143615673) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine.

Molecular Properties

Compound Nameethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine
PubChem CID143615673
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Nameethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine
SMILESCC.CNCCC1=CC=C(SN)CC1
InChIInChI=1S/C9H16N2S.C2H6/c1-11-7-6-8-2-4-9(12-10)5-3-8;1-2/h2,4,11H,3,5-7,10H2,1H3;1-2H3
InChIKeyYAYJOUQUIQQYMI-UHFFFAOYSA-N
XLogP2.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
The IUPAC name of ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine (CID 143615673) is ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine.
What is the SMILES notation for ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
The canonical SMILES for ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine is CC.CNCCC1=CC=C(SN)CC1.
What is the InChIKey of ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
The InChIKey is YAYJOUQUIQQYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S.C2H6/c1-11-7-6-8-2-4-9(12-10)5-3-8;1-2/h2,4,11H,3,5-7,10H2,1H3;1-2H3.
What are the key properties of ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine?
ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine has a molecular weight of 214.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-[4-[2-(methylamino)ethyl]cyclohexa-1,3-dien-1-yl]thiohydroxylamine is sourced from PubChem (CID 143615673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).