(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol

C18H30O3S — CID 102414482

IUPAC(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol
SMILESCCCCCC[C@@H](O)[C@H](C)[C@@H](O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C18H30O3S/c1-4-5-6-7-8-17(19)15(3)18(20)13-22(21)16-11-9-14(2)10-12-16/h9-12,15,17-20H,4-8,13H2,1-3H3/t15-,17+,18-,22?/m0/s1
InChIKeyNADIMXQDGVEDEO-XIISLPFJSA-N
MW326.50 g/mol
LogP3.43
Rot. Bonds10

About (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol

(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol (PubChem CID 102414482) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol
PubChem CID102414482
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol
SMILESCCCCCC[C@@H](O)[C@H](C)[C@@H](O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C18H30O3S/c1-4-5-6-7-8-17(19)15(3)18(20)13-22(21)16-11-9-14(2)10-12-16/h9-12,15,17-20H,4-8,13H2,1-3H3/t15-,17+,18-,22?/m0/s1
InChIKeyNADIMXQDGVEDEO-XIISLPFJSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol
CID 51032571
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
(Z,2S)-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-ol
CID 51031826
1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
(2S)-1-[(R)-(4-methylphenyl)sulfinyl]hept-3-yn-2-ol
CID 10966931
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate
CID 101478134
(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
CID 100945060
(2R)-2-[(R)-(4-methylphenyl)sulfinyl]-1-trimethylsilyloctan-3-ol
CID 10569182
(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile
CID 11242137
(1R,2S)-1-(4-methylphenyl)nonane-1,2-diol
CID 15778520
propan-2-yl 2-[(R)-(4-methylphenyl)sulfinyl]hexadecanoate
CID 10982981

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol?
The IUPAC name of (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol (CID 102414482) is (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol.
What is the SMILES notation for (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol?
The canonical SMILES for (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol is CCCCCC[C@@H](O)[C@H](C)[C@@H](O)CS(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol?
The InChIKey is NADIMXQDGVEDEO-XIISLPFJSA-N. The full InChI is InChI=1S/C18H30O3S/c1-4-5-6-7-8-17(19)15(3)18(20)13-22(21)16-11-9-14(2)10-12-16/h9-12,15,17-20H,4-8,13H2,1-3H3/t15-,17+,18-,22?/m0/s1.
What are the key properties of (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol?
(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol has a molecular weight of 326.50 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol is sourced from PubChem (CID 102414482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).