(NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine

C8H17NOS2 — CID 12621653

IUPAC(NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine
SMILESCSC(SC)/C(=N/O)C(C)(C)C
InChIInChI=1S/C8H17NOS2/c1-8(2,3)6(9-10)7(11-4)12-5/h7,10H,1-5H3/b9-6-
InChIKeyLTUQNIKXKQABCM-TWGQIWQCSA-N
MW207.36 g/mol
LogP2.91
Rot. Bonds3

About (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine

(NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine (PubChem CID 12621653) has the molecular formula C8H17NOS2 and a molecular weight of 207.36 g/mol. Its IUPAC name is (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine
PubChem CID12621653
Molecular FormulaC8H17NOS2
Molecular Weight207.36 g/mol
Exact Mass207.08
IUPAC Name(NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine
SMILESCSC(SC)/C(=N/O)C(C)(C)C
InChIInChI=1S/C8H17NOS2/c1-8(2,3)6(9-10)7(11-4)12-5/h7,10H,1-5H3/b9-6-
InChIKeyLTUQNIKXKQABCM-TWGQIWQCSA-N
XLogP2.91
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine (CID 12621653) is (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine is CSC(SC)/C(=N/O)C(C)(C)C.
What is the InChIKey of (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine?
The InChIKey is LTUQNIKXKQABCM-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H17NOS2/c1-8(2,3)6(9-10)7(11-4)12-5/h7,10H,1-5H3/b9-6-.
What are the key properties of (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine?
(NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine has a molecular weight of 207.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3,3-dimethyl-1,1-bis(methylsulfanyl)butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 12621653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).