(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol

C13H19NO3S — CID 114010168

IUPAC(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol
SMILESO=S1(=O)CCC(N[C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C13H19NO3S/c15-10-13(11-4-2-1-3-5-11)14-12-6-8-18(16,17)9-7-12/h1-5,12-15H,6-10H2/t13-/m1/s1
InChIKeyYWOSHOXTXHRAAG-CYBMUJFWSA-N
MW269.37 g/mol
LogP0.89
Rot. Bonds4

About (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol

(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol (PubChem CID 114010168) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol
PubChem CID114010168
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol
SMILESO=S1(=O)CCC(N[C@H](CO)c2ccccc2)CC1
InChIInChI=1S/C13H19NO3S/c15-10-13(11-4-2-1-3-5-11)14-12-6-8-18(16,17)9-7-12/h1-5,12-15H,6-10H2/t13-/m1/s1
InChIKeyYWOSHOXTXHRAAG-CYBMUJFWSA-N
XLogP0.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(cyclopropylamino)-2-phenylethanol
CID 93471499
N-(3,3-dimethyl-1-phenylbutyl)-1,1-dioxothian-4-amine
CID 43740500
(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)amino]ethanol
CID 103784113
(2R)-2-(2,3-dihydro-1H-inden-2-ylamino)-2-phenylethanol
CID 103788767
(2S)-2-[(3-aminocyclopentyl)amino]-2-phenylethanol
CID 107862243
(2S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-2-phenylethanol
CID 95026932
N-[(1S)-2-hydroxy-1-phenylethyl]-1,1-dioxothiolane-3-sulfonamide
CID 107863557
(2S)-2-[[1-(2-methylpropyl)piperidin-4-yl]amino]-2-phenylethanol
CID 103783988
2-[(3-ethylcyclopentyl)amino]-2-phenylethanol
CID 64500919
(2S)-2-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-2-phenylethanol
CID 103784052
2-(cyclopropylamino)-2-[4-(difluoromethyl)phenyl]ethanol
CID 115525129
2-[[1-(4-aminobutan-2-yl)piperidin-4-yl]amino]-2-phenylethanol
CID 68776969

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol (CID 114010168) is (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol is O=S1(=O)CCC(N[C@H](CO)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol?
The InChIKey is YWOSHOXTXHRAAG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19NO3S/c15-10-13(11-4-2-1-3-5-11)14-12-6-8-18(16,17)9-7-12/h1-5,12-15H,6-10H2/t13-/m1/s1.
What are the key properties of (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol?
(2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol has a molecular weight of 269.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxothian-4-yl)amino]-2-phenylethanol is sourced from PubChem (CID 114010168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).