(NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine

C8H15NOS2 — CID 135041200

IUPAC(NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine
SMILESC/C(CC1(C)SCCCS1)=N\O
InChIInChI=1S/C8H15NOS2/c1-7(9-10)6-8(2)11-4-3-5-12-8/h10H,3-6H2,1-2H3/b9-7+
InChIKeyVJHVNPSQRWQCHG-VQHVLOKHSA-N
MW205.35 g/mol
LogP2.81
Rot. Bonds2

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

(NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine (PubChem CID 135041200) has the molecular formula C8H15NOS2 and a molecular weight of 205.35 g/mol. Its IUPAC name is (NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine
PubChem CID135041200
Molecular FormulaC8H15NOS2
Molecular Weight205.35 g/mol
Exact Mass205.06
IUPAC Name(NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine
SMILESC/C(CC1(C)SCCCS1)=N\O
InChIInChI=1S/C8H15NOS2/c1-7(9-10)6-8(2)11-4-3-5-12-8/h10H,3-6H2,1-2H3/b9-7+
InChIKeyVJHVNPSQRWQCHG-VQHVLOKHSA-N
XLogP2.81
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 52.81
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

Tetrahydrothiopyran-4-one oxime
CID 237774
1,3-Dithian-5-one, 2-methyl-, oxime
CID 301031
Thioxan-3-one, oxime
CID 5708639
N-(thian-3-ylidene)hydroxylamine
CID 582808
(NZ)-N-(thian-3-ylidene)hydroxylamine
CID 5371780
N-[1-(2-ethyl-1,3-dithiolan-2-yl)propylidene]hydroxylamine
CID 154097623
(NE)-N-[1-(2-methyl-1,3-dithiolan-2-yl)propan-2-ylidene]hydroxylamine
CID 10035459
(NE)-N-[4-(2-methyl-1,3-dithiolan-2-yl)butan-2-ylidene]hydroxylamine
CID 10375681
N-(2-methylthian-3-ylidene)hydroxylamine
CID 79954121

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine (CID 135041200) is (NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine is C/C(CC1(C)SCCCS1)=N\O.
What is the InChIKey of (NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine?
The InChIKey is VJHVNPSQRWQCHG-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NOS2/c1-7(9-10)6-8(2)11-4-3-5-12-8/h10H,3-6H2,1-2H3/b9-7+.
What are the key properties of (NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine?
(NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine has a molecular weight of 205.35 g/mol, XLogP of 2.81, 2 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-dithian-2-yl)propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 135041200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).