1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate

C29H58O5S — CID 158695161

IUPAC1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate
SMILESC.C.CC(C)C1CCC(CSC(C)(C)C)(C(=O)O)CC1.COC(=O)C1(CO)CCC(C(C)C)CC1
InChIInChI=1S/C15H28O2S.C12H22O3.2CH4/c1-11(2)12-6-8-15(9-7-12,13(16)17)10-18-14(3,4)5;1-9(2)10-4-6-12(8-13,7-5-10)11(14)15-3;;/h11-12H,6-10H2,1-5H3,(H,16,17);9-10,13H,4-8H2,1-3H3;2*1H4
InChIKeyIGVPTRGNGDXGKK-UHFFFAOYSA-N
MW518.85 g/mol
LogP7.69
Rot. Bonds7

About 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate

1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 158695161) has the molecular formula C29H58O5S and a molecular weight of 518.85 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate
PubChem CID158695161
Molecular FormulaC29H58O5S
Molecular Weight518.85 g/mol
Exact Mass518.40
IUPAC Name1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate
SMILESC.C.CC(C)C1CCC(CSC(C)(C)C)(C(=O)O)CC1.COC(=O)C1(CO)CCC(C(C)C)CC1
InChIInChI=1S/C15H28O2S.C12H22O3.2CH4/c1-11(2)12-6-8-15(9-7-12,13(16)17)10-18-14(3,4)5;1-9(2)10-4-6-12(8-13,7-5-10)11(14)15-3;;/h11-12H,6-10H2,1-5H3,(H,16,17);9-10,13H,4-8H2,1-3H3;2*1H4
InChIKeyIGVPTRGNGDXGKK-UHFFFAOYSA-N
XLogP7.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate (CID 158695161) is 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate is C.C.CC(C)C1CCC(CSC(C)(C)C)(C(=O)O)CC1.COC(=O)C1(CO)CCC(C(C)C)CC1.
What is the InChIKey of 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is IGVPTRGNGDXGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S.C12H22O3.2CH4/c1-11(2)12-6-8-15(9-7-12,13(16)17)10-18-14(3,4)5;1-9(2)10-4-6-12(8-13,7-5-10)11(14)15-3;;/h11-12H,6-10H2,1-5H3,(H,16,17);9-10,13H,4-8H2,1-3H3;2*1H4.
What are the key properties of 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate?
1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 518.85 g/mol, XLogP of 7.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 158695161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).