(2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol

C19H32O3S — CID 51032571

IUPAC(2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol
SMILESCCCCCC[C@H](C)[C@](C)(O)[C@@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H32O3S/c1-5-6-7-8-9-16(3)19(4,21)18(20)14-23(22)17-12-10-15(2)11-13-17/h10-13,16,18,20-21H,5-9,14H2,1-4H3/t16-,18-,19-,23+/m0/s1
InChIKeyGCVXOZYRGPDZEV-YRAONVGVSA-N
MW340.53 g/mol
LogP3.82
Rot. Bonds10

About (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol

(2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol (PubChem CID 51032571) has the molecular formula C19H32O3S and a molecular weight of 340.53 g/mol. Its IUPAC name is (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol.

Molecular Properties

Compound Name(2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol
PubChem CID51032571
Molecular FormulaC19H32O3S
Molecular Weight340.53 g/mol
Exact Mass340.21
IUPAC Name(2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol
SMILESCCCCCC[C@H](C)[C@](C)(O)[C@@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H32O3S/c1-5-6-7-8-9-16(3)19(4,21)18(20)14-23(22)17-12-10-15(2)11-13-17/h10-13,16,18,20-21H,5-9,14H2,1-4H3/t16-,18-,19-,23+/m0/s1
InChIKeyGCVXOZYRGPDZEV-YRAONVGVSA-N
XLogP3.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol?
The IUPAC name of (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol (CID 51032571) is (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol.
What is the SMILES notation for (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol?
The canonical SMILES for (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol is CCCCCC[C@H](C)[C@](C)(O)[C@@H](O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol?
The InChIKey is GCVXOZYRGPDZEV-YRAONVGVSA-N. The full InChI is InChI=1S/C19H32O3S/c1-5-6-7-8-9-16(3)19(4,21)18(20)14-23(22)17-12-10-15(2)11-13-17/h10-13,16,18,20-21H,5-9,14H2,1-4H3/t16-,18-,19-,23+/m0/s1.
What are the key properties of (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol?
(2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol has a molecular weight of 340.53 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3,4-dimethyl-1-[(R)-(4-methylphenyl)sulfinyl]decane-2,3-diol is sourced from PubChem (CID 51032571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).