2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid

C13H17IO3S — CID 134882188

IUPAC2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid
SMILESO=C(O)CS1(I)CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C13H17IO3S/c14-18(10-12(15)16)8-6-13(17,7-9-18)11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H,15,16)
InChIKeyBWQJOXSRGZUWDM-UHFFFAOYSA-N
MW380.25 g/mol
LogP2.91
Rot. Bonds3

About 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid

2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid (PubChem CID 134882188) has the molecular formula C13H17IO3S and a molecular weight of 380.25 g/mol. Its IUPAC name is 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid
PubChem CID134882188
Molecular FormulaC13H17IO3S
Molecular Weight380.25 g/mol
Exact Mass379.99
IUPAC Name2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid
SMILESO=C(O)CS1(I)CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C13H17IO3S/c14-18(10-12(15)16)8-6-13(17,7-9-18)11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H,15,16)
InChIKeyBWQJOXSRGZUWDM-UHFFFAOYSA-N
XLogP2.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper;1-phenylcyclohexan-1-ol
CID 174727157
acetic acid;guanidine;1-phenylcyclohexan-1-ol
CID 174473231
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CID 144640846
azane;1-phenylcyclobutan-1-ol
CID 175547532
4-hydroxy-4-phenylcyclohexane-1-carboxylic acid
CID 58909501
ethane;4-hydroxy-4-phenylcyclohexan-1-one
CID 91155635
1-(2,3-dihydro-1H-inden-2-yl)-4-phenylpiperidin-4-ol;propanoic acid;hydrochloride
CID 21151547
1-(1-phenylcyclopentyl)propan-1-one
CID 63080096
4-amino-1-phenylcyclohexan-1-ol
CID 3039766
2,2-difluoro-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 164851654
trans-(1R,2R)-1,2-diphenylcyclohexane-1,2-diol
CID 15915235
(1R,4S)-1,4-diphenylcyclohex-2-ene-1,4-diol
CID 91116879

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid?
The IUPAC name of 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid (CID 134882188) is 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid is O=C(O)CS1(I)CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid?
The InChIKey is BWQJOXSRGZUWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO3S/c14-18(10-12(15)16)8-6-13(17,7-9-18)11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H,15,16).
What are the key properties of 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid?
2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid has a molecular weight of 380.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1-iodo-4-phenylthian-1-yl)acetic acid is sourced from PubChem (CID 134882188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).