(2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol

C14H18O2S — CID 10966931

IUPAC(2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol
SMILESCCCC#C[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-3-4-5-6-13(15)11-17(16)14-9-7-12(2)8-10-14/h7-10,13,15H,3-4,11H2,1-2H3/t13-,17+/m0/s1
InChIKeyDVZZRWJRHXESRM-SUMWQHHRSA-N
MW250.36 g/mol
LogP2.27
Rot. Bonds4

About (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol

(2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol (PubChem CID 10966931) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol
PubChem CID10966931
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol
SMILESCCCC#C[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-3-4-5-6-13(15)11-17(16)14-9-7-12(2)8-10-14/h7-10,13,15H,3-4,11H2,1-2H3/t13-,17+/m0/s1
InChIKeyDVZZRWJRHXESRM-SUMWQHHRSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol
CID 102414482
(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
CID 44545147
(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile
CID 11242137
1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
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(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
CID 100945060
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
(Z,2S)-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-ol
CID 51031826
(1R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026508
(1S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-phenylethanol
CID 13026509
(2S,3S)-2-methyl-1-(4-methylphenyl)sulfinyl-5-phenylpentan-3-ol
CID 101452810
(6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 10945449

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol?
The IUPAC name of (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol (CID 10966931) is (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol.
What is the SMILES notation for (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol?
The canonical SMILES for (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol is CCCC#C[C@H](O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol?
The InChIKey is DVZZRWJRHXESRM-SUMWQHHRSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-4-5-6-13(15)11-17(16)14-9-7-12(2)8-10-14/h7-10,13,15H,3-4,11H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol?
(2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol has a molecular weight of 250.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol is sourced from PubChem (CID 10966931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).