(3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol

C19H21IO2S — CID 42624545

IUPAC(3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol
SMILESC=C(I)[C@@](O)(CC)Cc1ccccc1[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H21IO2S/c1-4-19(21,15(3)20)13-16-7-5-6-8-18(16)23(22)17-11-9-14(2)10-12-17/h5-12,21H,3-4,13H2,1-2H3/t19-,23-/m1/s1
InChIKeyNELKVMGGVBLKRS-AUSIDOKSSA-N
MW440.35 g/mol
LogP4.79
Rot. Bonds6

About (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol

(3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol (PubChem CID 42624545) has the molecular formula C19H21IO2S and a molecular weight of 440.35 g/mol. Its IUPAC name is (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol.

Molecular Properties

Compound Name(3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol
PubChem CID42624545
Molecular FormulaC19H21IO2S
Molecular Weight440.35 g/mol
Exact Mass440.03
IUPAC Name(3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol
SMILESC=C(I)[C@@](O)(CC)Cc1ccccc1[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H21IO2S/c1-4-19(21,15(3)20)13-16-7-5-6-8-18(16)23(22)17-11-9-14(2)10-12-17/h5-12,21H,3-4,13H2,1-2H3/t19-,23-/m1/s1
InChIKeyNELKVMGGVBLKRS-AUSIDOKSSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfinyl-2-propylbenzene
CID 85436148
trimethyl-[[2-(4-methylphenyl)sulfinylphenyl]methyl]silane
CID 85436146
(1R)-2-[2-(4-methylphenyl)sulfinylphenyl]-1-phenylethanol
CID 102211608
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
(3S)-4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-1-en-3-ol
CID 25216070
(2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-(2-methylprop-2-enyl)hex-4-ynenitrile
CID 62706068
1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 102101536
4-methyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]pent-4-enenitrile
CID 62705083
1,4-dimethyl-2-(4-methylphenyl)sulfinylbenzene
CID 165348232
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
2-[4-[4-(benzenesulfinyl)phenyl]phenyl]sulfinyl-1,4-dimethylbenzene
CID 59167193

Frequently Asked Questions

What is the IUPAC name of (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol?
The IUPAC name of (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol (CID 42624545) is (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol.
What is the SMILES notation for (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol?
The canonical SMILES for (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol is C=C(I)[C@@](O)(CC)Cc1ccccc1[S@](=O)c1ccc(C)cc1.
What is the InChIKey of (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol?
The InChIKey is NELKVMGGVBLKRS-AUSIDOKSSA-N. The full InChI is InChI=1S/C19H21IO2S/c1-4-19(21,15(3)20)13-16-7-5-6-8-18(16)23(22)17-11-9-14(2)10-12-17/h5-12,21H,3-4,13H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol?
(3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol has a molecular weight of 440.35 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-iodo-3-[[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]methyl]pent-1-en-3-ol is sourced from PubChem (CID 42624545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).