N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine

C7H17NO2S — CID 90730974

IUPACN-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine
SMILESCNS(=O)(O)=CCCC(C)C
InChIInChI=1S/C7H17NO2S/c1-7(2)5-4-6-11(9,10)8-3/h6-7H,4-5H2,1-3H3,(H2,8,9,10)
InChIKeyKJHDDGDEOOJEPX-UHFFFAOYSA-N
MW179.28 g/mol
LogP1.12
Rot. Bonds4

About N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine

N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine (PubChem CID 90730974) has the molecular formula C7H17NO2S and a molecular weight of 179.28 g/mol. Its IUPAC name is N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine.

Molecular Properties

Compound NameN-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine
PubChem CID90730974
Molecular FormulaC7H17NO2S
Molecular Weight179.28 g/mol
Exact Mass179.10
IUPAC NameN-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine
SMILESCNS(=O)(O)=CCCC(C)C
InChIInChI=1S/C7H17NO2S/c1-7(2)5-4-6-11(9,10)8-3/h6-7H,4-5H2,1-3H3,(H2,8,9,10)
InChIKeyKJHDDGDEOOJEPX-UHFFFAOYSA-N
XLogP1.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine?
The IUPAC name of N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine (CID 90730974) is N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine.
What is the SMILES notation for N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine?
The canonical SMILES for N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine is CNS(=O)(O)=CCCC(C)C.
What is the InChIKey of N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine?
The InChIKey is KJHDDGDEOOJEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2S/c1-7(2)5-4-6-11(9,10)8-3/h6-7H,4-5H2,1-3H3,(H2,8,9,10).
What are the key properties of N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine?
N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine has a molecular weight of 179.28 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[hydroxy-(4-methylpentylidene)-oxo-λ6-sulfanyl]methanamine is sourced from PubChem (CID 90730974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).