1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

C15H28O2S — CID 58814857

IUPAC1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(CSC(C)(C)C)(C(=O)O)CC1
InChIInChI=1S/C15H28O2S/c1-11(2)12-6-8-15(9-7-12,13(16)17)10-18-14(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,17)
InChIKeyBDFHXYCHOSFRLL-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.44
Rot. Bonds4

About 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 58814857) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID58814857
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(CSC(C)(C)C)(C(=O)O)CC1
InChIInChI=1S/C15H28O2S/c1-11(2)12-6-8-15(9-7-12,13(16)17)10-18-14(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,17)
InChIKeyBDFHXYCHOSFRLL-UHFFFAOYSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 58814857) is 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(CSC(C)(C)C)(C(=O)O)CC1.
What is the InChIKey of 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is BDFHXYCHOSFRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S/c1-11(2)12-6-8-15(9-7-12,13(16)17)10-18-14(3,4)5/h11-12H,6-10H2,1-5H3,(H,16,17).
What are the key properties of 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 272.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 58814857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).