(2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal

C10H12OS — CID 13167456

IUPAC(2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal
SMILESCC1=C(C)S/C(=C(\C)C=O)C=C1
InChIInChI=1S/C10H12OS/c1-7-4-5-10(8(2)6-11)12-9(7)3/h4-6H,1-3H3/b10-8+
InChIKeyOOMKEZZQQPQYQU-CSKARUKUSA-N
MW180.27 g/mol
LogP3.06
Rot. Bonds1

About (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal

(2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal (PubChem CID 13167456) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal.

Molecular Properties

Compound Name(2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal
PubChem CID13167456
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name(2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal
SMILESCC1=C(C)S/C(=C(\C)C=O)C=C1
InChIInChI=1S/C10H12OS/c1-7-4-5-10(8(2)6-11)12-9(7)3/h4-6H,1-3H3/b10-8+
InChIKeyOOMKEZZQQPQYQU-CSKARUKUSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal?
The IUPAC name of (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal (CID 13167456) is (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal.
What is the SMILES notation for (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal?
The canonical SMILES for (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal is CC1=C(C)S/C(=C(\C)C=O)C=C1.
What is the InChIKey of (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal?
The InChIKey is OOMKEZZQQPQYQU-CSKARUKUSA-N. The full InChI is InChI=1S/C10H12OS/c1-7-4-5-10(8(2)6-11)12-9(7)3/h4-6H,1-3H3/b10-8+.
What are the key properties of (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal?
(2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal has a molecular weight of 180.27 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5,6-dimethylthiopyran-2-ylidene)propanal is sourced from PubChem (CID 13167456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).