2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid

C11H18O3S — CID 126847625

IUPAC2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid
SMILESO=C(O)CC1(S[C@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C11H18O3S/c12-8-3-1-2-4-9(8)15-11(5-6-11)7-10(13)14/h8-9,12H,1-7H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyAOPDSSMFQAVMQF-IUCAKERBSA-N
MW230.33 g/mol
LogP2.03
Rot. Bonds4

About 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid

2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid (PubChem CID 126847625) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid
PubChem CID126847625
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Name2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid
SMILESO=C(O)CC1(S[C@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C11H18O3S/c12-8-3-1-2-4-9(8)15-11(5-6-11)7-10(13)14/h8-9,12H,1-7H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyAOPDSSMFQAVMQF-IUCAKERBSA-N
XLogP2.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid (CID 126847625) is 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid is O=C(O)CC1(S[C@H]2CCCC[C@@H]2O)CC1.
What is the InChIKey of 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid?
The InChIKey is AOPDSSMFQAVMQF-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18O3S/c12-8-3-1-2-4-9(8)15-11(5-6-11)7-10(13)14/h8-9,12H,1-7H2,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid?
2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid has a molecular weight of 230.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S,2S)-2-hydroxycyclohexyl]sulfanylcyclopropyl]acetic acid is sourced from PubChem (CID 126847625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).