(NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine

C9H17NOS2 — CID 10443424

IUPAC(NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine
SMILESCC/C(CC1(CC)SCCS1)=N\O
InChIInChI=1S/C9H17NOS2/c1-3-8(10-11)7-9(4-2)12-5-6-13-9/h11H,3-7H2,1-2H3/b10-8+
InChIKeyBOAMNXKZHXXKIC-CSKARUKUSA-N
MW219.37 g/mol
LogP3.20
Rot. Bonds4

About (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine

(NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine (PubChem CID 10443424) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine
PubChem CID10443424
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name(NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine
SMILESCC/C(CC1(CC)SCCS1)=N\O
InChIInChI=1S/C9H17NOS2/c1-3-8(10-11)7-9(4-2)12-5-6-13-9/h11H,3-7H2,1-2H3/b10-8+
InChIKeyBOAMNXKZHXXKIC-CSKARUKUSA-N
XLogP3.20
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-(1-heptylsulfanylpropan-2-ylidene)hydroxylamine
CID 135035421
N-[1-(2-methyl-1,3-dithiolan-2-yl)ethylidene]hydroxylamine
CID 85784016
N-(2-methylthiolan-3-ylidene)hydroxylamine
CID 108425287
(NE)-N-(2-methylsulfanylcyclododecylidene)hydroxylamine
CID 141118454
N-[1-(2-ethyl-1,3-dithiolan-2-yl)propylidene]hydroxylamine
CID 154097623
N-[1-(2,4-dimethyl-1,3-dithiolan-2-yl)ethylidene]hydroxylamine
CID 154099304
N-[3-(ethylsulfanylmethylsulfanyl)undecan-2-ylidene]hydroxylamine
CID 173356519
N-(2-ethylthiolan-3-ylidene)hydroxylamine
CID 174335588
N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine
CID 3615202
N-[2-(2-butylsulfanylethylsulfanyl)cyclooctylidene]hydroxylamine
CID 4532877
(NZ)-N-[3-(2-hexylsulfanylethylsulfanyl)-3-methylbutan-2-ylidene]hydroxylamine
CID 5875847
2-(2-Butylthioethylthio)-1-(hydroxyimino)cyclooctane
CID 6142336

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine (CID 10443424) is (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine is CC/C(CC1(CC)SCCS1)=N\O.
What is the InChIKey of (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine?
The InChIKey is BOAMNXKZHXXKIC-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-3-8(10-11)7-9(4-2)12-5-6-13-9/h11H,3-7H2,1-2H3/b10-8+.
What are the key properties of (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine?
(NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine has a molecular weight of 219.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(2-ethyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 10443424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).