(3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol

C17H29NO2S — CID 11758751

IUPAC(3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol
SMILESCC[C@@](O)(C[S@@](=O)c1ccccc1[C@H](C)N(C)C)C(C)C
InChIInChI=1S/C17H29NO2S/c1-7-17(19,13(2)3)12-21(20)16-11-9-8-10-15(16)14(4)18(5)6/h8-11,13-14,19H,7,12H2,1-6H3/t14-,17+,21+/m0/s1
InChIKeyFHTDTCUQJXCQSW-AVBTWRTFSA-N
MW311.49 g/mol
LogP3.21
Rot. Bonds7

About (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol

(3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol (PubChem CID 11758751) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol.

Molecular Properties

Compound Name(3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol
PubChem CID11758751
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name(3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol
SMILESCC[C@@](O)(C[S@@](=O)c1ccccc1[C@H](C)N(C)C)C(C)C
InChIInChI=1S/C17H29NO2S/c1-7-17(19,13(2)3)12-21(20)16-11-9-8-10-15(16)14(4)18(5)6/h8-11,13-14,19H,7,12H2,1-6H3/t14-,17+,21+/m0/s1
InChIKeyFHTDTCUQJXCQSW-AVBTWRTFSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N,N-dimethyl-1-(2-prop-2-enylsulfinylphenyl)ethanamine
CID 101208343
ethyl 2-[1-(dimethylamino)ethyl]benzoate
CID 67415343
3-ethyl-2-methyl-6-phenylhexan-3-ol
CID 65146545
copper(1+);2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate
CID 101044186
lithium 2-[(1S)-1-(dimethylamino)ethyl]benzenethiolate
CID 139022813
2-[1-(dimethylamino)ethyl]phenol;2-[(dimethylamino)methyl]phenol
CID 174369266
3-[1-(dimethylamino)ethyl]-1-propan-2-ylpyridin-2-one
CID 146182804
(1S)-N,N-dimethyl-1-(2-methylselanylphenyl)ethanamine
CID 134865644
3-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfanyl-1,1,1-trifluoropropan-2-ol
CID 10685125
N-[(1R)-1-[2-[(S)-(3,3-dimethyl-2-oxobutyl)sulfinyl]phenyl]ethyl]-2,2-dimethylpropanamide
CID 10641695
5-ethyl-5-hydroxy-4-phenylheptan-3-one
CID 129196616
2-[(S)-propan-2-ylsulfinyl]phenol
CID 92860046

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol?
The IUPAC name of (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol (CID 11758751) is (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol.
What is the SMILES notation for (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol?
The canonical SMILES for (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol is CC[C@@](O)(C[S@@](=O)c1ccccc1[C@H](C)N(C)C)C(C)C.
What is the InChIKey of (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol?
The InChIKey is FHTDTCUQJXCQSW-AVBTWRTFSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-7-17(19,13(2)3)12-21(20)16-11-9-8-10-15(16)14(4)18(5)6/h8-11,13-14,19H,7,12H2,1-6H3/t14-,17+,21+/m0/s1.
What are the key properties of (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol?
(3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol has a molecular weight of 311.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(R)-[2-[(1S)-1-(dimethylamino)ethyl]phenyl]sulfinyl]methyl]-2-methylpentan-3-ol is sourced from PubChem (CID 11758751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).