(6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol

C16H24O4S — CID 10380821

IUPAC(6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol
SMILESCCCC1(O)O[C@@H](C)CCC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-4-11-16(17)15(10-7-13(3)20-16)21(18,19)14-8-5-12(2)6-9-14/h5-6,8-9,13,15,17H,4,7,10-11H2,1-3H3/t13-,15?,16?/m0/s1
InChIKeyXTDIDFFYZPNHQJ-JEYLPNPQSA-N
MW312.43 g/mol
LogP2.82
Rot. Bonds4

About (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol

(6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol (PubChem CID 10380821) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol.

Molecular Properties

Compound Name(6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol
PubChem CID10380821
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name(6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol
SMILESCCCC1(O)O[C@@H](C)CCC1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-4-11-16(17)15(10-7-13(3)20-16)21(18,19)14-8-5-12(2)6-9-14/h5-6,8-9,13,15,17H,4,7,10-11H2,1-3H3/t13-,15?,16?/m0/s1
InChIKeyXTDIDFFYZPNHQJ-JEYLPNPQSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol?
The IUPAC name of (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol (CID 10380821) is (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol.
What is the SMILES notation for (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol?
The canonical SMILES for (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol is CCCC1(O)O[C@@H](C)CCC1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol?
The InChIKey is XTDIDFFYZPNHQJ-JEYLPNPQSA-N. The full InChI is InChI=1S/C16H24O4S/c1-4-11-16(17)15(10-7-13(3)20-16)21(18,19)14-8-5-12(2)6-9-14/h5-6,8-9,13,15,17H,4,7,10-11H2,1-3H3/t13-,15?,16?/m0/s1.
What are the key properties of (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol?
(6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol has a molecular weight of 312.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-(4-methylphenyl)sulfonyl-2-propyloxan-2-ol is sourced from PubChem (CID 10380821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).