S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate

C15H15ClO2S — CID 110191565

IUPACS-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate
SMILESCC1(C)CC=C(SC(=O)c2ccccc2Cl)C(=O)C1
InChIInChI=1S/C15H15ClO2S/c1-15(2)8-7-13(12(17)9-15)19-14(18)10-5-3-4-6-11(10)16/h3-7H,8-9H2,1-2H3
InChIKeyGTRZZSJNTMEGAM-UHFFFAOYSA-N
MW294.80 g/mol
LogP4.49
Rot. Bonds2

About S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate

S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate (PubChem CID 110191565) has the molecular formula C15H15ClO2S and a molecular weight of 294.80 g/mol. Its IUPAC name is S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate
PubChem CID110191565
Molecular FormulaC15H15ClO2S
Molecular Weight294.80 g/mol
Exact Mass294.05
IUPAC NameS-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate
SMILESCC1(C)CC=C(SC(=O)c2ccccc2Cl)C(=O)C1
InChIInChI=1S/C15H15ClO2S/c1-15(2)8-7-13(12(17)9-15)19-14(18)10-5-3-4-6-11(10)16/h3-7H,8-9H2,1-2H3
InChIKeyGTRZZSJNTMEGAM-UHFFFAOYSA-N
XLogP4.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate?
The IUPAC name of S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate (CID 110191565) is S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate.
What is the SMILES notation for S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate?
The canonical SMILES for S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate is CC1(C)CC=C(SC(=O)c2ccccc2Cl)C(=O)C1.
What is the InChIKey of S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate?
The InChIKey is GTRZZSJNTMEGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO2S/c1-15(2)8-7-13(12(17)9-15)19-14(18)10-5-3-4-6-11(10)16/h3-7H,8-9H2,1-2H3.
What are the key properties of S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate?
S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate has a molecular weight of 294.80 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4,4-dimethyl-6-oxocyclohexen-1-yl) 2-chlorobenzenecarbothioate is sourced from PubChem (CID 110191565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).