(2S)-2-iodo-3-phenylpropanethioic S-acid

C9H9IOS — CID 97303799

IUPAC(2S)-2-iodo-3-phenylpropanethioic S-acid
SMILESO=C(S)[C@@H](I)Cc1ccccc1
InChIInChI=1S/C9H9IOS/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyDSFYLQXMTCGFEA-QMMMGPOBSA-N
MW292.14 g/mol
LogP2.49
Rot. Bonds3

About (2S)-2-iodo-3-phenylpropanethioic S-acid

(2S)-2-iodo-3-phenylpropanethioic S-acid (PubChem CID 97303799) has the molecular formula C9H9IOS and a molecular weight of 292.14 g/mol. Its IUPAC name is (2S)-2-iodo-3-phenylpropanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-iodo-3-phenylpropanethioic S-acid
PubChem CID97303799
Molecular FormulaC9H9IOS
Molecular Weight292.14 g/mol
Exact Mass291.94
IUPAC Name(2S)-2-iodo-3-phenylpropanethioic S-acid
SMILESO=C(S)[C@@H](I)Cc1ccccc1
InChIInChI=1S/C9H9IOS/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1
InChIKeyDSFYLQXMTCGFEA-QMMMGPOBSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
(2S)-2-hydroxy-3-phenylpropanethioic S-acid
CID 21114760
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
2-methoxy-3-phenylpropanethioic S-acid
CID 154225885
2-benzyl-3-iodobutanedioic acid
CID 18967028
benzyl 3-amino-2-iodopropanoate
CID 57172604
2-benzyl-3-iodopropanoic acid
CID 1542
(2R)-2-(methoxycarbonylamino)-3-phenylpropanethioic S-acid
CID 149453247
[(2R)-2-fluoro-2-iodoethyl]benzene
CID 124672761
2-phenylpropanebis(thioic S-acid)
CID 146504677
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748

Frequently Asked Questions

What is the IUPAC name of (2S)-2-iodo-3-phenylpropanethioic S-acid?
The IUPAC name of (2S)-2-iodo-3-phenylpropanethioic S-acid (CID 97303799) is (2S)-2-iodo-3-phenylpropanethioic S-acid.
What is the SMILES notation for (2S)-2-iodo-3-phenylpropanethioic S-acid?
The canonical SMILES for (2S)-2-iodo-3-phenylpropanethioic S-acid is O=C(S)[C@@H](I)Cc1ccccc1.
What is the InChIKey of (2S)-2-iodo-3-phenylpropanethioic S-acid?
The InChIKey is DSFYLQXMTCGFEA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9IOS/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-iodo-3-phenylpropanethioic S-acid?
(2S)-2-iodo-3-phenylpropanethioic S-acid has a molecular weight of 292.14 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-iodo-3-phenylpropanethioic S-acid is sourced from PubChem (CID 97303799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).