2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid

C12H21ClO3S — CID 59093495

IUPAC2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid
SMILESC[C@@H]1[C@@H](CCCCSCC(=O)O)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C12H21ClO3S/c1-8-9(10(13)6-11(8)14)4-2-3-5-17-7-12(15)16/h8-11,14H,2-7H2,1H3,(H,15,16)/t8-,9-,10-,11-/m1/s1
InChIKeyGHFGXWULLJFNAZ-GWOFURMSSA-N
MW280.82 g/mol
LogP2.60
Rot. Bonds7

About 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid

2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid (PubChem CID 59093495) has the molecular formula C12H21ClO3S and a molecular weight of 280.82 g/mol. Its IUPAC name is 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid
PubChem CID59093495
Molecular FormulaC12H21ClO3S
Molecular Weight280.82 g/mol
Exact Mass280.09
IUPAC Name2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid
SMILESC[C@@H]1[C@@H](CCCCSCC(=O)O)[C@H](Cl)C[C@H]1O
InChIInChI=1S/C12H21ClO3S/c1-8-9(10(13)6-11(8)14)4-2-3-5-17-7-12(15)16/h8-11,14H,2-7H2,1H3,(H,15,16)/t8-,9-,10-,11-/m1/s1
InChIKeyGHFGXWULLJFNAZ-GWOFURMSSA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid (CID 59093495) is 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid is C[C@@H]1[C@@H](CCCCSCC(=O)O)[C@H](Cl)C[C@H]1O.
What is the InChIKey of 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is GHFGXWULLJFNAZ-GWOFURMSSA-N. The full InChI is InChI=1S/C12H21ClO3S/c1-8-9(10(13)6-11(8)14)4-2-3-5-17-7-12(15)16/h8-11,14H,2-7H2,1H3,(H,15,16)/t8-,9-,10-,11-/m1/s1.
What are the key properties of 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid?
2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 280.82 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-methylcyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 59093495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).