trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid

C12H20O2S — CID 70592125

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid
SMILESCC1(CSC[C@H]2[C@@H](C(=O)O)C2(C)C)CC1
InChIInChI=1S/C12H20O2S/c1-11(2)8(9(11)10(13)14)6-15-7-12(3)4-5-12/h8-9H,4-7H2,1-3H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyHDCULDLVCRFSJS-IUCAKERBSA-N
MW228.36 g/mol
LogP2.88
Rot. Bonds5

About trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid (PubChem CID 70592125) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid
PubChem CID70592125
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid
SMILESCC1(CSC[C@H]2[C@@H](C(=O)O)C2(C)C)CC1
InChIInChI=1S/C12H20O2S/c1-11(2)8(9(11)10(13)14)6-15-7-12(3)4-5-12/h8-9H,4-7H2,1-3H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyHDCULDLVCRFSJS-IUCAKERBSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid (CID 70592125) is trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid is CC1(CSC[C@H]2[C@@H](C(=O)O)C2(C)C)CC1.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid?
The InChIKey is HDCULDLVCRFSJS-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20O2S/c1-11(2)8(9(11)10(13)14)6-15-7-12(3)4-5-12/h8-9H,4-7H2,1-3H3,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid has a molecular weight of 228.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-[(1-methylcyclopropyl)methylsulfanylmethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70592125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).