2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid

C8H12O2S — CID 84654445

IUPAC2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid
SMILESO=C(O)CC1[C@H]2CCCS[C@@H]12
InChIInChI=1S/C8H12O2S/c9-7(10)4-6-5-2-1-3-11-8(5)6/h5-6,8H,1-4H2,(H,9,10)/t5-,6?,8-/m1/s1
InChIKeyRHNUGBYUUZBMFY-ONHAXZMJSA-N
MW172.25 g/mol
LogP1.60
Rot. Bonds2

About 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid

2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid (PubChem CID 84654445) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid
PubChem CID84654445
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid
SMILESO=C(O)CC1[C@H]2CCCS[C@@H]12
InChIInChI=1S/C8H12O2S/c9-7(10)4-6-5-2-1-3-11-8(5)6/h5-6,8H,1-4H2,(H,9,10)/t5-,6?,8-/m1/s1
InChIKeyRHNUGBYUUZBMFY-ONHAXZMJSA-N
XLogP1.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[(4S,5R)-5-fluorothiepan-4-yl]propanoic acid
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3-[(3S,4R)-4-fluorothian-3-yl]propanoic acid
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3-[(4R,5R)-5-fluorothiepan-4-yl]propanoic acid
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4-Fluoro-3-(thian-3-yl)butanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid?
The IUPAC name of 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid (CID 84654445) is 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid?
The canonical SMILES for 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid is O=C(O)CC1[C@H]2CCCS[C@@H]12.
What is the InChIKey of 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid?
The InChIKey is RHNUGBYUUZBMFY-ONHAXZMJSA-N. The full InChI is InChI=1S/C8H12O2S/c9-7(10)4-6-5-2-1-3-11-8(5)6/h5-6,8H,1-4H2,(H,9,10)/t5-,6?,8-/m1/s1.
What are the key properties of 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid?
2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid has a molecular weight of 172.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-2-thiabicyclo[4.1.0]heptan-7-yl]acetic acid is sourced from PubChem (CID 84654445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).