2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid

C13H24O2S — CID 107760783

IUPAC2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid
SMILESCC(C)C(C)SC1CCCCCC1C(=O)O
InChIInChI=1S/C13H24O2S/c1-9(2)10(3)16-12-8-6-4-5-7-11(12)13(14)15/h9-12H,4-8H2,1-3H3,(H,14,15)
InChIKeyOAHXOPISQOCMPA-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.80
Rot. Bonds4

About 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid

2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid (PubChem CID 107760783) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid
PubChem CID107760783
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid
SMILESCC(C)C(C)SC1CCCCCC1C(=O)O
InChIInChI=1S/C13H24O2S/c1-9(2)10(3)16-12-8-6-4-5-7-11(12)13(14)15/h9-12H,4-8H2,1-3H3,(H,14,15)
InChIKeyOAHXOPISQOCMPA-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 156019890
2-[2-(Thiolan-2-yl)ethyl]decanoic acid
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4-(Ethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009764
3-Methyl-8-thiabicyclo(3.2.1)octane-3-carboxylic acid
CID 132354077
10-Thiaprostanoic acid
CID 3082944
4-Ethyl-2-(sulfanylmethyl)octanoic acid
CID 18378019
2-Ethylhexylthioglycolic acid
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i-Octylthioglycolic acid
CID 19818731
8-Methyl-2-(6-methylheptyl)-2-(6-methylheptylsulfanyl)nonanoic acid
CID 20479959
2-(3-Fluoropropylsulfanyl)-2-methylheptanoic acid
CID 174660211
2-Cyclohexyl-2,2-bis(ethylsulfanyl)acetic acid
CID 12478384
4-Ethyl-3-(3-methylsulfanylpropyl)octanoic acid
CID 91210950

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid (CID 107760783) is 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid is CC(C)C(C)SC1CCCCCC1C(=O)O.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid?
The InChIKey is OAHXOPISQOCMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-9(2)10(3)16-12-8-6-4-5-7-11(12)13(14)15/h9-12H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid?
2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid has a molecular weight of 244.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfanyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107760783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).