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

C19H29ClO4S2 — CID 11690309

IUPAC2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCSC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C19H29ClO4S2/c20-16-10-18(22)14(6-7-17(21)13-4-2-1-3-5-13)15(16)11-25-8-9-26-12-19(23)24/h13-18,21-22H,1-5,8-12H2,(H,23,24)/t14-,15-,16-,17-,18-/m1/s1
InChIKeySRLGVUPSCLDROV-DUQPFJRNSA-N
MW421.02 g/mol
LogP3.09
Rot. Bonds8

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

2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid (PubChem CID 11690309) has the molecular formula C19H29ClO4S2 and a molecular weight of 421.02 g/mol. Its IUPAC name is 2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid
PubChem CID11690309
Molecular FormulaC19H29ClO4S2
Molecular Weight421.02 g/mol
Exact Mass420.12
IUPAC Name2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCSC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@H]1Cl
InChIInChI=1S/C19H29ClO4S2/c20-16-10-18(22)14(6-7-17(21)13-4-2-1-3-5-13)15(16)11-25-8-9-26-12-19(23)24/h13-18,21-22H,1-5,8-12H2,(H,23,24)/t14-,15-,16-,17-,18-/m1/s1
InChIKeySRLGVUPSCLDROV-DUQPFJRNSA-N
XLogP3.09
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.02
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid (CID 11690309) is 2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid is O=C(O)CSCCSC[C@@H]1[C@@H](C#C[C@@H](O)C2CCCCC2)[C@H](O)C[C@H]1Cl.
What is the InChIKey of 2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid?
The InChIKey is SRLGVUPSCLDROV-DUQPFJRNSA-N. The full InChI is InChI=1S/C19H29ClO4S2/c20-16-10-18(22)14(6-7-17(21)13-4-2-1-3-5-13)15(16)11-25-8-9-26-12-19(23)24/h13-18,21-22H,1-5,8-12H2,(H,23,24)/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of 2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid?
2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid has a molecular weight of 421.02 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]methylsulfanyl]ethylsulfanyl]acetic acid is sourced from PubChem (CID 11690309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).