S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate

C13H14OS — CID 167256052

IUPACS-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate
SMILESC=CC(SC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C13H14OS/c1-4-12(10(2)3)15-13(14)11-8-6-5-7-9-11/h4-9H,1H2,2-3H3
InChIKeyYTWPBFMLMGOPMQ-UHFFFAOYSA-N
MW218.32 g/mol
LogP4.04
Rot. Bonds3

About S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate

S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate (PubChem CID 167256052) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate
PubChem CID167256052
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC NameS-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate
SMILESC=CC(SC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C13H14OS/c1-4-12(10(2)3)15-13(14)11-8-6-5-7-9-11/h4-9H,1H2,2-3H3
InChIKeyYTWPBFMLMGOPMQ-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate?
The IUPAC name of S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate (CID 167256052) is S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate.
What is the SMILES notation for S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate?
The canonical SMILES for S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate is C=CC(SC(=O)c1ccccc1)=C(C)C.
What is the InChIKey of S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate?
The InChIKey is YTWPBFMLMGOPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-4-12(10(2)3)15-13(14)11-8-6-5-7-9-11/h4-9H,1H2,2-3H3.
What are the key properties of S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate?
S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate has a molecular weight of 218.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylpenta-1,3-dien-3-yl) benzenecarbothioate is sourced from PubChem (CID 167256052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).