3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid

C11H20O2S — CID 114989212

IUPAC3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
SMILESCCCSC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C11H20O2S/c1-3-7-14-11(10(12)13)6-4-5-9(2)8-11/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyYQTFKVJDMQAAJD-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.16
Rot. Bonds4

About 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid

3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 114989212) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
PubChem CID114989212
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
SMILESCCCSC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C11H20O2S/c1-3-7-14-11(10(12)13)6-4-5-9(2)8-11/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyYQTFKVJDMQAAJD-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

4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
CID 61343481
3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid
CID 65129930
1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
1,3-dimethylcyclohexane-1-carboxylic acid;gallane
CID 173230455
1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114988439
1-[[ethyl(propyl)carbamoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61294281
3-methyl-1-(pentan-3-ylamino)cyclohexane-1-carboxylic acid
CID 78969315
2-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]acetic acid
CID 55209144
1-(3-methylcyclohexyl)sulfanylcyclopentane-1-carboxylic acid
CID 115000251
1-ethyl-4-methylcycloheptane-1-carboxylic acid
CID 89094333
1-[1-(aminomethyl)-3-methylcyclohexyl]-3,3-dimethyl-1-propylurea
CID 79153396
1-(1-amino-3-methylcyclohexanecarbonyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106976079

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid (CID 114989212) is 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid is CCCSC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is YQTFKVJDMQAAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-7-14-11(10(12)13)6-4-5-9(2)8-11/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid?
3-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 3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114989212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).