2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid

C20H31ClO4S — CID 66984952

IUPAC2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C20H31ClO4S/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25/h14-19,22-23H,1-8,11-13H2,(H,24,25)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyKNSJUEPORNIWQC-UJWQCDCRSA-N
MW402.98 g/mol
LogP3.52
Rot. Bonds8

About 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid

2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid (PubChem CID 66984952) has the molecular formula C20H31ClO4S and a molecular weight of 402.98 g/mol. Its IUPAC name is 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid
PubChem CID66984952
Molecular FormulaC20H31ClO4S
Molecular Weight402.98 g/mol
Exact Mass402.16
IUPAC Name2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@@H]1Cl
InChIInChI=1S/C20H31ClO4S/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25/h14-19,22-23H,1-8,11-13H2,(H,24,25)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyKNSJUEPORNIWQC-UJWQCDCRSA-N
XLogP3.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.98
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid (CID 66984952) is 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid is O=C(O)CSCCCC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@@H]1Cl.
What is the InChIKey of 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is KNSJUEPORNIWQC-UJWQCDCRSA-N. The full InChI is InChI=1S/C20H31ClO4S/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25/h14-19,22-23H,1-8,11-13H2,(H,24,25)/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid?
2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 402.98 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S,3R,5S)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 66984952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).