1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid

C10H18O2S — CID 65133863

IUPAC1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid
SMILESCC1CC(SC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C10H18O2S/c1-7-5-10(6-7,8(11)12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyJURYPCDNHXBTSB-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.77
Rot. Bonds2

About 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid

1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid (PubChem CID 65133863) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid
PubChem CID65133863
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid
SMILESCC1CC(SC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C10H18O2S/c1-7-5-10(6-7,8(11)12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyJURYPCDNHXBTSB-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 82984060
2-tert-butylsulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
CID 65133807
3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid
CID 65131298
3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 66053230
3-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
CID 114989212
carbonic acid;1,1-dichloro-2-methylcyclopropane
CID 68873513
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
1-methylsulfanylcyclopropane-1-carboxylic acid
CID 22102233
1-tert-butylcyclopropane-1-carboxylic acid
CID 55301234
1-ethoxy-3-methylcyclobutane-1-carboxylic acid
CID 103565777
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 165470114
4-methyl-1-propylsulfanylcyclohexane-1-carboxylic acid
CID 61343481

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid (CID 65133863) is 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid is CC1CC(SC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid?
The InChIKey is JURYPCDNHXBTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7-5-10(6-7,8(11)12)13-9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid?
1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid has a molecular weight of 202.32 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65133863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).