(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate

C13H24O2S — CID 174355146

IUPAC(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
SMILESCCC(C)(CS)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C13H24O2S/c1-4-12(2,10-16)11(14)15-13(3)8-6-5-7-9-13/h16H,4-10H2,1-3H3
InChIKeyDRJWRNFNTVLQRU-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.60
Rot. Bonds4

About (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate

(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate (PubChem CID 174355146) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
PubChem CID174355146
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate
SMILESCCC(C)(CS)C(=O)OC1(C)CCCCC1
InChIInChI=1S/C13H24O2S/c1-4-12(2,10-16)11(14)15-13(3)8-6-5-7-9-13/h16H,4-10H2,1-3H3
InChIKeyDRJWRNFNTVLQRU-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate?
The IUPAC name of (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate (CID 174355146) is (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate.
What is the SMILES notation for (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate?
The canonical SMILES for (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate is CCC(C)(CS)C(=O)OC1(C)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate?
The InChIKey is DRJWRNFNTVLQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-4-12(2,10-16)11(14)15-13(3)8-6-5-7-9-13/h16H,4-10H2,1-3H3.
What are the key properties of (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate?
(1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate has a molecular weight of 244.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-methyl-2-(sulfanylmethyl)butanoate is sourced from PubChem (CID 174355146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).