2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid

C20H31ClO3S — CID 54172441

IUPAC2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid
SMILESCCC[C@H]1C(O)CC(C2(Cl)CCCCC2)[C@@H]1CCC#CSCC(=O)O
InChIInChI=1S/C20H31ClO3S/c1-2-8-16-15(9-4-7-12-25-14-19(23)24)17(13-18(16)22)20(21)10-5-3-6-11-20/h15-18,22H,2-6,8-11,13-14H2,1H3,(H,23,24)/t15-,16-,17?,18?/m1/s1
InChIKeyOVYVJIIUVYVQJA-MRLCAUJQSA-N
MW386.99 g/mol
LogP4.90
Rot. Bonds7

About 2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid

2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid (PubChem CID 54172441) has the molecular formula C20H31ClO3S and a molecular weight of 386.99 g/mol. Its IUPAC name is 2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid
PubChem CID54172441
Molecular FormulaC20H31ClO3S
Molecular Weight386.99 g/mol
Exact Mass386.17
IUPAC Name2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid
SMILESCCC[C@H]1C(O)CC(C2(Cl)CCCCC2)[C@@H]1CCC#CSCC(=O)O
InChIInChI=1S/C20H31ClO3S/c1-2-8-16-15(9-4-7-12-25-14-19(23)24)17(13-18(16)22)20(21)10-5-3-6-11-20/h15-18,22H,2-6,8-11,13-14H2,1H3,(H,23,24)/t15-,16-,17?,18?/m1/s1
InChIKeyOVYVJIIUVYVQJA-MRLCAUJQSA-N
XLogP4.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.99
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid (CID 54172441) is 2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid is CCC[C@H]1C(O)CC(C2(Cl)CCCCC2)[C@@H]1CCC#CSCC(=O)O.
What is the InChIKey of 2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid?
The InChIKey is OVYVJIIUVYVQJA-MRLCAUJQSA-N. The full InChI is InChI=1S/C20H31ClO3S/c1-2-8-16-15(9-4-7-12-25-14-19(23)24)17(13-18(16)22)20(21)10-5-3-6-11-20/h15-18,22H,2-6,8-11,13-14H2,1H3,(H,23,24)/t15-,16-,17?,18?/m1/s1.
What are the key properties of 2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid?
2-[4-[(1R,2R)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid has a molecular weight of 386.99 g/mol, XLogP of 4.90, 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)-5-(1-chlorocyclohexyl)-3-hydroxy-2-propylcyclopentyl]but-1-ynylsulfanyl]acetic acid is sourced from PubChem (CID 54172441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).