(1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid

C7H10O2S — CID 84650797

IUPAC(1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)C1[C@H]2CCCS[C@@H]12
InChIInChI=1S/C7H10O2S/c8-7(9)5-4-2-1-3-10-6(4)5/h4-6H,1-3H2,(H,8,9)/t4-,5?,6-/m1/s1
InChIKeyHPGMGPNABMOGKM-SPWIIUKKSA-N
MW158.22 g/mol
LogP1.21
Rot. Bonds1

About (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid

(1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 84650797) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID84650797
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name(1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)C1[C@H]2CCCS[C@@H]12
InChIInChI=1S/C7H10O2S/c8-7(9)5-4-2-1-3-10-6(4)5/h4-6H,1-3H2,(H,8,9)/t4-,5?,6-/m1/s1
InChIKeyHPGMGPNABMOGKM-SPWIIUKKSA-N
XLogP1.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid (CID 84650797) is (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid is O=C(O)C1[C@H]2CCCS[C@@H]12.
What is the InChIKey of (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is HPGMGPNABMOGKM-SPWIIUKKSA-N. The full InChI is InChI=1S/C7H10O2S/c8-7(9)5-4-2-1-3-10-6(4)5/h4-6H,1-3H2,(H,8,9)/t4-,5?,6-/m1/s1.
What are the key properties of (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid?
(1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 158.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 84650797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).