2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid

C12H20O2S — CID 114990643

IUPAC2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid
SMILESCC(SC1CCCCC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H20O2S/c1-12(11(13)14,9-7-8-9)15-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyKVHGSOBCJAIODQ-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.31
Rot. Bonds4

About 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid

2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid (PubChem CID 114990643) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid
PubChem CID114990643
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid
SMILESCC(SC1CCCCC1)(C(=O)O)C1CC1
InChIInChI=1S/C12H20O2S/c1-12(11(13)14,9-7-8-9)15-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyKVHGSOBCJAIODQ-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butylsulfanylcycloundecane
CID 123259854
tert-butylsulfanylcyclopentane
CID 545340
2-cyclohexyloxy-2-cyclopropylpropanoic acid
CID 82238646
acetic acid;tert-butylcyclohexane
CID 69013500
2-[cycloheptyl(methyl)amino]-2-cyclopropylpropanoic acid
CID 114994706
(2S)-2-cyclohexyl-2-isocyanatopropanoic acid
CID 87195547
cyclohexylsulfanylformic acid
CID 57292109
2-amino-2-methylpropanoic acid;tert-butylcyclohexane;ethane
CID 162724890
2-cyclohexyl-2-methylpropanoate
CID 57470554
2-cyclopropyl-3-hydroxy-2-methylpropanoic acid
CID 126974927
3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid
CID 54561732
2-amino-4-cyclohexylsulfanyl-2-methylpentanoic acid
CID 64712061

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid?
The IUPAC name of 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid (CID 114990643) is 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid is CC(SC1CCCCC1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid?
The InChIKey is KVHGSOBCJAIODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-12(11(13)14,9-7-8-9)15-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid?
2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid has a molecular weight of 228.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-2-cyclopropylpropanoic acid is sourced from PubChem (CID 114990643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).