(3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one

C13H16O3S — CID 101382556

IUPAC(3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one
SMILESCOc1ccc([C@H](O)[C@@H]2CSCCC2=O)cc1
InChIInChI=1S/C13H16O3S/c1-16-10-4-2-9(3-5-10)13(15)11-8-17-7-6-12(11)14/h2-5,11,13,15H,6-8H2,1H3/t11-,13+/m1/s1
InChIKeyKIIHMADACKHGHD-YPMHNXCESA-N
MW252.33 g/mol
LogP2.05
Rot. Bonds3

About (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one

(3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one (PubChem CID 101382556) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one
PubChem CID101382556
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one
SMILESCOc1ccc([C@H](O)[C@@H]2CSCCC2=O)cc1
InChIInChI=1S/C13H16O3S/c1-16-10-4-2-9(3-5-10)13(15)11-8-17-7-6-12(11)14/h2-5,11,13,15H,6-8H2,1H3/t11-,13+/m1/s1
InChIKeyKIIHMADACKHGHD-YPMHNXCESA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(1S)-1-hydroxypropyl]thian-4-one
CID 101351767
(5S)-5-[(R)-hydroxy-(4-methoxyphenyl)methyl]oxolan-2-one
CID 132579136
(S)-[(1R,3R)-1,3-dioxo-1,3-dithiolan-2-yl]-(4-methoxyphenyl)methanol
CID 10754804
(4-methoxyphenyl)-(thian-2-yl)methanol
CID 80622350
(2R)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-4-methylmorpholin-3-one
CID 95989438
dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
CID 71500504
2-[4-[1-(4-methoxyphenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66421382
(4-methoxyphenyl)-(2-methylcyclopentyl)methanol
CID 107181512
2,3-dihydro-1H-inden-2-yl-(4-methoxyphenyl)methanol
CID 65410577
methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate
CID 16726034
methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
CID 102029439
(4R)-4-(1-hydroxyethyl)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 134325581

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one?
The IUPAC name of (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one (CID 101382556) is (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one.
What is the SMILES notation for (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one?
The canonical SMILES for (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one is COc1ccc([C@H](O)[C@@H]2CSCCC2=O)cc1.
What is the InChIKey of (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one?
The InChIKey is KIIHMADACKHGHD-YPMHNXCESA-N. The full InChI is InChI=1S/C13H16O3S/c1-16-10-4-2-9(3-5-10)13(15)11-8-17-7-6-12(11)14/h2-5,11,13,15H,6-8H2,1H3/t11-,13+/m1/s1.
What are the key properties of (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one?
(3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one has a molecular weight of 252.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]thian-4-one is sourced from PubChem (CID 101382556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).