2-hydroxy-4-methylpentanethial

C6H12OS — CID 54328633

IUPAC2-hydroxy-4-methylpentanethial
SMILESCC(C)CC(O)C=S
InChIInChI=1S/C6H12OS/c1-5(2)3-6(7)4-8/h4-7H,3H2,1-2H3
InChIKeySWTADIVALIDGJV-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.39
Rot. Bonds3

About 2-hydroxy-4-methylpentanethial

2-hydroxy-4-methylpentanethial (PubChem CID 54328633) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-hydroxy-4-methylpentanethial.

Molecular Properties

Compound Name2-hydroxy-4-methylpentanethial
PubChem CID54328633
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-hydroxy-4-methylpentanethial
SMILESCC(C)CC(O)C=S
InChIInChI=1S/C6H12OS/c1-5(2)3-6(7)4-8/h4-7H,3H2,1-2H3
InChIKeySWTADIVALIDGJV-UHFFFAOYSA-N
XLogP1.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-hydroxybutanethial
CID 14141721
2-iodo-6-methylhept-2-en-4-ol
CID 71328427
2-hydroxypentanethial
CID 54438498
6-methylhepta-1,2-dien-4-ol
CID 11615166
(E)-2-methyloct-5-en-7-yn-4-ol
CID 11217294
4-methylpentan-2-ol;titanium
CID 158071265
4-methylpentan-2-ol;zinc
CID 158419154
methane;(2R)-4-methylpentan-2-ol
CID 159585988
(4R,6R)-2,8-dimethylnonane-4,6-diol
CID 15640449
2,4-dimethylpentane
CID 157050020
O-(4-methylpentan-2-yl) methanethioate
CID 87569042
N-(4-methylpentan-2-yl)methanethioamide
CID 87756982

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylpentanethial?
The IUPAC name of 2-hydroxy-4-methylpentanethial (CID 54328633) is 2-hydroxy-4-methylpentanethial.
What is the SMILES notation for 2-hydroxy-4-methylpentanethial?
The canonical SMILES for 2-hydroxy-4-methylpentanethial is CC(C)CC(O)C=S.
What is the InChIKey of 2-hydroxy-4-methylpentanethial?
The InChIKey is SWTADIVALIDGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5(2)3-6(7)4-8/h4-7H,3H2,1-2H3.
What are the key properties of 2-hydroxy-4-methylpentanethial?
2-hydroxy-4-methylpentanethial has a molecular weight of 132.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylpentanethial is sourced from PubChem (CID 54328633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).