(2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol

C14H21NO2S — CID 107862384

IUPAC(2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol
SMILESO=S1CCC(N[C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C14H21NO2S/c16-11-14(10-12-4-2-1-3-5-12)15-13-6-8-18(17)9-7-13/h1-5,13-16H,6-11H2/t13?,14-,18?/m0/s1
InChIKeyYCMNSMZAKVMCOL-FVRSWCFKSA-N
MW267.39 g/mol
LogP1.09
Rot. Bonds5

About (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol

(2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol (PubChem CID 107862384) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol
PubChem CID107862384
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol
SMILESO=S1CCC(N[C@H](CO)Cc2ccccc2)CC1
InChIInChI=1S/C14H21NO2S/c16-11-14(10-12-4-2-1-3-5-12)15-13-6-8-18(17)9-7-13/h1-5,13-16H,6-11H2/t13?,14-,18?/m0/s1
InChIKeyYCMNSMZAKVMCOL-FVRSWCFKSA-N
XLogP1.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-3-phenylpropan-1-ol
CID 102613855
(2R)-2-[(3-cyclopropylcyclohexyl)amino]-3-phenylpropan-1-ol
CID 104926199
(2S)-2-(2,3-dihydro-1H-inden-2-ylamino)-3-phenylpropan-1-ol
CID 102613736
(2S)-3-phenyl-2-[(4-propylcyclohexyl)amino]propan-1-ol
CID 102610255
(2S)-3-phenyl-2-(thiolan-3-ylamino)propan-1-ol
CID 102613829
(2R)-2-[(3,4-dimethylcyclohexyl)amino]-3-phenylpropan-1-ol
CID 104922859
(2R)-3-phenyl-2-(piperidin-3-ylamino)propan-1-ol
CID 107860804
3-phenyl-2-[(3,3,5,5-tetramethylcyclohexyl)amino]propan-1-ol
CID 115998927
3-phenyl-2-[[3-(trifluoromethyl)cyclohexyl]amino]propan-1-ol
CID 64758826
2-N-cyclopropyl-3-phenylpropane-1,2-diamine
CID 62070151
2-(cyclopropylamino)-3-phenoxypropan-1-ol
CID 64804143
(2S)-2-(3,4-dihydro-2H-chromen-4-ylamino)-3-phenylpropan-1-ol
CID 102613735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol (CID 107862384) is (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol is O=S1CCC(N[C@H](CO)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol?
The InChIKey is YCMNSMZAKVMCOL-FVRSWCFKSA-N. The full InChI is InChI=1S/C14H21NO2S/c16-11-14(10-12-4-2-1-3-5-12)15-13-6-8-18(17)9-7-13/h1-5,13-16H,6-11H2/t13?,14-,18?/m0/s1.
What are the key properties of (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol?
(2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol has a molecular weight of 267.39 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-oxothian-4-yl)amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 107862384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).