(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate

C15H19BrO2S — CID 107018897

IUPAC(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate
SMILESCC1CC(C)CC(OC(=O)c2ccc(Br)cc2S)C1
InChIInChI=1S/C15H19BrO2S/c1-9-5-10(2)7-12(6-9)18-15(17)13-4-3-11(16)8-14(13)19/h3-4,8-10,12,19H,5-7H2,1-2H3
InChIKeyYBHCMAXTSLPPAZ-UHFFFAOYSA-N
MW343.29 g/mol
LogP4.72
Rot. Bonds2

About (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate

(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate (PubChem CID 107018897) has the molecular formula C15H19BrO2S and a molecular weight of 343.29 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate
PubChem CID107018897
Molecular FormulaC15H19BrO2S
Molecular Weight343.29 g/mol
Exact Mass342.03
IUPAC Name(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate
SMILESCC1CC(C)CC(OC(=O)c2ccc(Br)cc2S)C1
InChIInChI=1S/C15H19BrO2S/c1-9-5-10(2)7-12(6-9)18-15(17)13-4-3-11(16)8-14(13)19/h3-4,8-10,12,19H,5-7H2,1-2H3
InChIKeyYBHCMAXTSLPPAZ-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylcyclohexyl) 2-sulfanylbenzoate
CID 107018891
(3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate
CID 114036367
(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate
CID 63541868
2-methoxyethyl 4-bromo-2-sulfanylbenzoate
CID 107018497
(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 64732439
(3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate
CID 64733997
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(3,5-dimethylcyclohexyl) 2-(methylamino)benzoate
CID 64731834
4-bromo-N-(3,5-dimethylcyclohexyl)-2-methoxybenzamide
CID 115369287
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
CID 849243
4-bromo-N-(3,5-dimethylcyclohexyl)-2-fluorobenzamide
CID 64722332
oxan-4-yl 2-amino-4-bromobenzoate
CID 61287154

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate?
The IUPAC name of (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate (CID 107018897) is (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate is CC1CC(C)CC(OC(=O)c2ccc(Br)cc2S)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate?
The InChIKey is YBHCMAXTSLPPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2S/c1-9-5-10(2)7-12(6-9)18-15(17)13-4-3-11(16)8-14(13)19/h3-4,8-10,12,19H,5-7H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate?
(3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate has a molecular weight of 343.29 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 4-bromo-2-sulfanylbenzoate is sourced from PubChem (CID 107018897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).