2-[(2R)-butan-2-yl]iminoethanethial

C6H11NS — CID 162975785

IUPAC2-[(2R)-butan-2-yl]iminoethanethial
SMILESCC[C@@H](C)/N=C/C=S
InChIInChI=1S/C6H11NS/c1-3-6(2)7-4-5-8/h4-6H,3H2,1-2H3/b7-4+/t6-/m1/s1
InChIKeyULYIOCIIUOQSIP-LTYDNXFVSA-N
MW129.23 g/mol
LogP1.86
Rot. Bonds3

About 2-[(2R)-butan-2-yl]iminoethanethial

2-[(2R)-butan-2-yl]iminoethanethial (PubChem CID 162975785) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]iminoethanethial.

Molecular Properties

Compound Name2-[(2R)-butan-2-yl]iminoethanethial
PubChem CID162975785
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2-[(2R)-butan-2-yl]iminoethanethial
SMILESCC[C@@H](C)/N=C/C=S
InChIInChI=1S/C6H11NS/c1-3-6(2)7-4-5-8/h4-6H,3H2,1-2H3/b7-4+/t6-/m1/s1
InChIKeyULYIOCIIUOQSIP-LTYDNXFVSA-N
XLogP1.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-butan-2-yl]iminoethanethial?
The IUPAC name of 2-[(2R)-butan-2-yl]iminoethanethial (CID 162975785) is 2-[(2R)-butan-2-yl]iminoethanethial.
What is the SMILES notation for 2-[(2R)-butan-2-yl]iminoethanethial?
The canonical SMILES for 2-[(2R)-butan-2-yl]iminoethanethial is CC[C@@H](C)/N=C/C=S.
What is the InChIKey of 2-[(2R)-butan-2-yl]iminoethanethial?
The InChIKey is ULYIOCIIUOQSIP-LTYDNXFVSA-N. The full InChI is InChI=1S/C6H11NS/c1-3-6(2)7-4-5-8/h4-6H,3H2,1-2H3/b7-4+/t6-/m1/s1.
What are the key properties of 2-[(2R)-butan-2-yl]iminoethanethial?
2-[(2R)-butan-2-yl]iminoethanethial has a molecular weight of 129.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-butan-2-yl]iminoethanethial is sourced from PubChem (CID 162975785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).