(3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate

C14H24O2S — CID 107018899

IUPAC(3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
SMILESCC1CC(C)CC(OC(=O)CC2(CS)CC2)C1
InChIInChI=1S/C14H24O2S/c1-10-5-11(2)7-12(6-10)16-13(15)8-14(9-17)3-4-14/h10-12,17H,3-9H2,1-2H3
InChIKeyUDCNIKAVXLHVJP-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.45
Rot. Bonds4

About (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate

(3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate (PubChem CID 107018899) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
PubChem CID107018899
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name(3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
SMILESCC1CC(C)CC(OC(=O)CC2(CS)CC2)C1
InChIInChI=1S/C14H24O2S/c1-10-5-11(2)7-12(6-10)16-13(15)8-14(9-17)3-4-14/h10-12,17H,3-9H2,1-2H3
InChIKeyUDCNIKAVXLHVJP-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.45
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-methoxycyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate
CID 107018802
(3,5-dimethylcyclohexyl) 2-(methylamino)acetate
CID 64734569
[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
CID 67795036
(3,5-dimethylcyclohexyl) 3-(ethylamino)propanoate
CID 64732628
4-O-(3,5-dimethylcyclohexyl) 1-O-propyl butanedioate
CID 91702012
(3,5-dimethylcyclohexyl) 2-methylpyrrolidine-2-carboxylate
CID 64732817
N-(4-methylcyclohexyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107021547
bis(3,5-dimethylcyclohexyl) (Z)-but-2-enedioate
CID 154928944
4-methylpentyl 2-[1-(sulfanylmethyl)cyclopropyl]acetate
CID 107018573
(3,5-dimethylcyclohexyl) 2-(butan-2-ylamino)acetate
CID 64729440
(3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate
CID 115444649
(3,5-dimethylcyclohexyl) 3-(aminomethyl)pentanoate
CID 81073637

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate (CID 107018899) is (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate is CC1CC(C)CC(OC(=O)CC2(CS)CC2)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
The InChIKey is UDCNIKAVXLHVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-10-5-11(2)7-12(6-10)16-13(15)8-14(9-17)3-4-14/h10-12,17H,3-9H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate?
(3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate has a molecular weight of 256.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 2-[1-(sulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107018899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).