S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate

C16H20O2S — CID 102391930

IUPACS-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate
SMILESCC(C(=O)Sc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C16H20O2S/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3
InChIKeyDVDWKXDVUVATTD-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.09
Rot. Bonds4

About S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate

S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate (PubChem CID 102391930) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate.

Molecular Properties

Compound NameS-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate
PubChem CID102391930
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC NameS-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate
SMILESCC(C(=O)Sc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C16H20O2S/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3
InChIKeyDVDWKXDVUVATTD-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate?
The IUPAC name of S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate (CID 102391930) is S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate.
What is the SMILES notation for S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate?
The canonical SMILES for S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate is CC(C(=O)Sc1ccccc1)C(=O)C1CCCCC1.
What is the InChIKey of S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate?
The InChIKey is DVDWKXDVUVATTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3.
What are the key properties of S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate?
S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate has a molecular weight of 276.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-cyclohexyl-2-methyl-3-oxopropanethioate is sourced from PubChem (CID 102391930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).