(E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal

C9H16O2S — CID 142238806

IUPAC(E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal
SMILESC/C(C=O)=C(\S)C(C)CC(C)O
InChIInChI=1S/C9H16O2S/c1-6(4-8(3)11)9(12)7(2)5-10/h5-6,8,11-12H,4H2,1-3H3/b9-7+
InChIKeyHVRABZKWORYQEZ-VQHVLOKHSA-N
MW188.29 g/mol
LogP1.80
Rot. Bonds4

About (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal

(E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal (PubChem CID 142238806) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal.

Molecular Properties

Compound Name(E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal
PubChem CID142238806
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal
SMILESC/C(C=O)=C(\S)C(C)CC(C)O
InChIInChI=1S/C9H16O2S/c1-6(4-8(3)11)9(12)7(2)5-10/h5-6,8,11-12H,4H2,1-3H3/b9-7+
InChIKeyHVRABZKWORYQEZ-VQHVLOKHSA-N
XLogP1.80
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal?
The IUPAC name of (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal (CID 142238806) is (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal.
What is the SMILES notation for (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal?
The canonical SMILES for (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal is C/C(C=O)=C(\S)C(C)CC(C)O.
What is the InChIKey of (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal?
The InChIKey is HVRABZKWORYQEZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H16O2S/c1-6(4-8(3)11)9(12)7(2)5-10/h5-6,8,11-12H,4H2,1-3H3/b9-7+.
What are the key properties of (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal?
(E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal has a molecular weight of 188.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-2,4-dimethyl-3-sulfanylhept-2-enal is sourced from PubChem (CID 142238806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).