(NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine

C9H18N2O2S2 — CID 135045168

IUPAC(NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine
SMILESC/C(CSCCCSC/C(C)=N/O)=N/O
InChIInChI=1S/C9H18N2O2S2/c1-8(10-12)6-14-4-3-5-15-7-9(2)11-13/h12-13H,3-7H2,1-2H3/b10-8-,11-9+
InChIKeyHITXZOHFMXJJMK-PNQPDEHRSA-N
MW250.39 g/mol
LogP2.54
Rot. Bonds8

About (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine

(NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine (PubChem CID 135045168) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine
PubChem CID135045168
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name(NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine
SMILESC/C(CSCCCSC/C(C)=N/O)=N/O
InChIInChI=1S/C9H18N2O2S2/c1-8(10-12)6-14-4-3-5-15-7-9(2)11-13/h12-13H,3-7H2,1-2H3/b10-8-,11-9+
InChIKeyHITXZOHFMXJJMK-PNQPDEHRSA-N
XLogP2.54
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

4,7-Dithiadecane-2,9-dione dioxime
CID 129817290
(NZ)-N-(1-propylsulfanylpropan-2-ylidene)hydroxylamine
CID 135035494
N-(1-propan-2-ylsulfanylpropan-2-ylidene)hydroxylamine
CID 85973967
(NE)-N-(1-propan-2-ylsulfanylpropan-2-ylidene)hydroxylamine
CID 88791284
[(Z)-(1-tert-butylsulfanyl-3-methylsulfanylpropan-2-ylidene)amino] hypoiodite
CID 129098638
dibutyl (1E,2E)-N,N'-dihydroxyethanediimidothioate
CID 136411780
dibutyl N,N'-dihydroxyethanediimidothioate
CID 136411781
propan-2-yl N-hydroxy-2-hydroxyiminopropanimidothioate
CID 154379756
ethane;(NZ)-N-(1-ethylsulfanyl-3-sulfanylpropan-2-ylidene)hydroxylamine
CID 163384575
(NE)-N-[1-[(2E)-2-hydroxyiminopropyl]sulfanylpropan-2-ylidene]hydroxylamine
CID 169174290
(NE)-N-[1-[(2E)-2-hydroxysulfanyliminopropyl]sulfanylpropan-2-ylidene]hydroxylamine
CID 169174318
dibutyl (1Z,2Z)-N,N'-dihydroxyethanediimidothioate
CID 173164238

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine (CID 135045168) is (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine is C/C(CSCCCSC/C(C)=N/O)=N/O.
What is the InChIKey of (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine?
The InChIKey is HITXZOHFMXJJMK-PNQPDEHRSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-8(10-12)6-14-4-3-5-15-7-9(2)11-13/h12-13H,3-7H2,1-2H3/b10-8-,11-9+.
What are the key properties of (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine?
(NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine has a molecular weight of 250.39 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[3-[(2Z)-2-hydroxyiminopropyl]sulfanylpropylsulfanyl]propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 135045168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).