N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine

C5H13NO2S — CID 57317633

IUPACN-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine
SMILESCNS(=O)(O)=CC(C)C
InChIInChI=1S/C5H13NO2S/c1-5(2)4-9(7,8)6-3/h4-5H,1-3H3,(H2,6,7,8)
InChIKeyLAHRNBJFARJYDF-UHFFFAOYSA-N
MW151.23 g/mol
LogP0.34
Rot. Bonds2

About N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine

N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine (PubChem CID 57317633) has the molecular formula C5H13NO2S and a molecular weight of 151.23 g/mol. Its IUPAC name is N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine.

Molecular Properties

Compound NameN-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine
PubChem CID57317633
Molecular FormulaC5H13NO2S
Molecular Weight151.23 g/mol
Exact Mass151.07
IUPAC NameN-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine
SMILESCNS(=O)(O)=CC(C)C
InChIInChI=1S/C5H13NO2S/c1-5(2)4-9(7,8)6-3/h4-5H,1-3H3,(H2,6,7,8)
InChIKeyLAHRNBJFARJYDF-UHFFFAOYSA-N
XLogP0.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 50.34
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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Related Compounds

1-(Amino-hydroxy-oxo-lambda6-sulfanylidene)-2-methylpropane
CID 56607732
N-(hydroxy-oxo-propylidene-lambda6-sulfanyl)propan-1-amine
CID 56611451
N-(ethylidene-hydroxy-oxo-lambda6-sulfanyl)methanamine
CID 56612778
N-(ethylidene-hydroxy-oxo-lambda6-sulfanyl)propan-1-amine
CID 56612901
N-(hydroxy-oxo-propylidene-lambda6-sulfanyl)methanamine
CID 56628301
N-(hydroxy-oxo-propylidene-lambda6-sulfanyl)ethanamine
CID 56635457
N-[hydroxy-(2-methylpropylidene)-oxo-lambda6-sulfanyl]ethanamine
CID 56995752
N-(hydroxy-oxo-propan-2-ylidene-lambda6-sulfanyl)methanamine
CID 57047737
N-(butan-2-ylidene-hydroxy-oxo-lambda6-sulfanyl)methanamine
CID 57067794
N-[hydroxy-(4-methylpentylidene)-oxo-lambda6-sulfanyl]methanamine
CID 90730974
N-[hydroxy-(3-methylbutylidene)-oxo-lambda6-sulfanyl]methanamine
CID 90901201
N-(2,2-dimethylpropylidene-hydroxy-oxo-lambda6-sulfanyl)methanamine
CID 90915763

Frequently Asked Questions

What is the IUPAC name of N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine?
The IUPAC name of N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine (CID 57317633) is N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine.
What is the SMILES notation for N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine?
The canonical SMILES for N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine is CNS(=O)(O)=CC(C)C.
What is the InChIKey of N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine?
The InChIKey is LAHRNBJFARJYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2S/c1-5(2)4-9(7,8)6-3/h4-5H,1-3H3,(H2,6,7,8).
What are the key properties of N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine?
N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine has a molecular weight of 151.23 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[hydroxy-(2-methylpropylidene)-oxo-λ6-sulfanyl]methanamine is sourced from PubChem (CID 57317633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).