cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol

C18H20O3S2 — CID 159387606

IUPACcis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
SMILESO=S(=O)(C[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H20O3S2/c19-23(20,13-14-5-4-8-18(14)22)17-11-9-16(10-12-17)21-15-6-2-1-3-7-15/h1-3,6-7,9-12,14,18,22H,4-5,8,13H2/t14-,18+/m1/s1
InChIKeyRYLGJXPRTHNBJU-KDOFPFPSSA-N
MW348.49 g/mol
LogP4.35
Rot. Bonds5

About cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol

cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol (PubChem CID 159387606) has the molecular formula C18H20O3S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
PubChem CID159387606
Molecular FormulaC18H20O3S2
Molecular Weight348.49 g/mol
Exact Mass348.09
IUPAC Namecis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
SMILESO=S(=O)(C[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H20O3S2/c19-23(20,13-14-5-4-8-18(14)22)17-11-9-16(10-12-17)21-15-6-2-1-3-7-15/h1-3,6-7,9-12,14,18,22H,4-5,8,13H2/t14-,18+/m1/s1
InChIKeyRYLGJXPRTHNBJU-KDOFPFPSSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol
CID 159387605
(3R,4R)-3-[(4-phenoxyphenyl)sulfonylmethyl]-4-sulfanylpyrrolidine-1-carboxamide
CID 58307574
4-phenoxy-N-[(1R,2R)-2-sulfanylcyclopentyl]benzenesulfonamide
CID 71682916
N-[(3S,4S)-1-chloro-4-sulfanylpyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
CID 143954718
4-(4-phenoxyphenyl)sulfonylbutane-2-thiol
CID 54239050
1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene
CID 10341336
2-amino-3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
CID 54495806
N-hydroxy-2-(4-phenoxyphenyl)sulfonylacetamide
CID 11616500
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane
CID 139746766
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
2-phenoxycyclopentane-1-thiol
CID 130451527
[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid
CID 71274721

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol?
The IUPAC name of cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol (CID 159387606) is cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol.
What is the SMILES notation for cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol?
The canonical SMILES for cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol is O=S(=O)(C[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol?
The InChIKey is RYLGJXPRTHNBJU-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H20O3S2/c19-23(20,13-14-5-4-8-18(14)22)17-11-9-16(10-12-17)21-15-6-2-1-3-7-15/h1-3,6-7,9-12,14,18,22H,4-5,8,13H2/t14-,18+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol?
cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol has a molecular weight of 348.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-phenoxyphenyl)sulfonylmethyl]cyclopentane-1-thiol is sourced from PubChem (CID 159387606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).