(NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine

C11H21NOS2 — CID 10014875

IUPAC(NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine
SMILESCCCC/C(CCC1(C)SCCS1)=N\O
InChIInChI=1S/C11H21NOS2/c1-3-4-5-10(12-13)6-7-11(2)14-8-9-15-11/h13H,3-9H2,1-2H3/b12-10+
InChIKeyGBMANQITFXCLGP-ZRDIBKRKSA-N
MW247.43 g/mol
LogP3.98
Rot. Bonds6

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

(NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine (PubChem CID 10014875) has the molecular formula C11H21NOS2 and a molecular weight of 247.43 g/mol. Its IUPAC name is (NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine
PubChem CID10014875
Molecular FormulaC11H21NOS2
Molecular Weight247.43 g/mol
Exact Mass247.11
IUPAC Name(NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine
SMILESCCCC/C(CCC1(C)SCCS1)=N\O
InChIInChI=1S/C11H21NOS2/c1-3-4-5-10(12-13)6-7-11(2)14-8-9-15-11/h13H,3-9H2,1-2H3/b12-10+
InChIKeyGBMANQITFXCLGP-ZRDIBKRKSA-N
XLogP3.98
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 53.98
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
2-(Ethylthio)cyclooctanone oxime
CID 9602636
N-[1-(2-methyl-1,3-dithiolan-2-yl)ethylidene]hydroxylamine
CID 85784016
(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-decylsulfanyl-3-methylbutan-2-ylidene)hydroxylamine
CID 3258367
N-[2-(2-hexylsulfanylethylsulfanyl)cyclooctylidene]hydroxylamine
CID 4058319
N-[2-(2-butylsulfanylethylsulfanyl)cyclooctylidene]hydroxylamine
CID 4532877
(NZ)-N-(2-ethylsulfanylcyclooctylidene)hydroxylamine
CID 5370419

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine (CID 10014875) is (NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine is CCCC/C(CCC1(C)SCCS1)=N\O.
What is the InChIKey of (NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine?
The InChIKey is GBMANQITFXCLGP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NOS2/c1-3-4-5-10(12-13)6-7-11(2)14-8-9-15-11/h13H,3-9H2,1-2H3/b12-10+.
What are the key properties of (NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine?
(NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine has a molecular weight of 247.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)heptan-3-ylidene]hydroxylamine is sourced from PubChem (CID 10014875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).