4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid

C11H20O2S — CID 61343481

IUPAC4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
SMILESCCCSC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C11H20O2S/c1-3-8-14-11(10(12)13)6-4-9(2)5-7-11/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyMPLVJYVSUUUSDE-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.16
Rot. Bonds4

About 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid

4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 61343481) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
PubChem CID61343481
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
SMILESCCCSC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C11H20O2S/c1-3-8-14-11(10(12)13)6-4-9(2)5-7-11/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyMPLVJYVSUUUSDE-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
CID 114989212
3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid
CID 65129930
4-ethyl-1-ethylsulfanylcyclohexane-1-carboxylic acid
CID 114989210
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
4-methyl-1-pentan-2-ylcyclohexane-1-carboxylic acid
CID 107889004
1-butan-2-yl-4-methylcyclohexane-1-carboxylic acid
CID 79424984
1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
1-(3-hydroxypropylamino)-4-methylcyclohexane-1-carboxylic acid
CID 114989050
1-bromo-4-methylcyclohexane-1-carboxylic acid
CID 139659784
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
2-(1-amino-4-methylcyclohexyl)acetic acid
CID 64664304
4-methyl-1-(propylsulfonylamino)cyclohexane-1-carboxylic acid
CID 43163311

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid (CID 61343481) is 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid is CCCSC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is MPLVJYVSUUUSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-8-14-11(10(12)13)6-4-9(2)5-7-11/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid?
4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 216.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61343481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).