(1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol

C21H28O2S2 — CID 11516360

IUPAC(1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol
SMILESC=C([S@@](=O)c1ccc(C)cc1)[C@](CC)(CCCC)[C@H](O)c1cccs1
InChIInChI=1S/C21H28O2S2/c1-5-7-14-21(6-2,20(22)19-9-8-15-24-19)17(4)25(23)18-12-10-16(3)11-13-18/h8-13,15,20,22H,4-7,14H2,1-3H3/t20-,21+,25-/m1/s1
InChIKeyMXGVWOHRMNKHDO-TYBLODHISA-N
MW376.59 g/mol
LogP6.00
Rot. Bonds9

About (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol

(1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol (PubChem CID 11516360) has the molecular formula C21H28O2S2 and a molecular weight of 376.59 g/mol. Its IUPAC name is (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol
PubChem CID11516360
Molecular FormulaC21H28O2S2
Molecular Weight376.59 g/mol
Exact Mass376.15
IUPAC Name(1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol
SMILESC=C([S@@](=O)c1ccc(C)cc1)[C@](CC)(CCCC)[C@H](O)c1cccs1
InChIInChI=1S/C21H28O2S2/c1-5-7-14-21(6-2,20(22)19-9-8-15-24-19)17(4)25(23)18-12-10-16(3)11-13-18/h8-13,15,20,22H,4-7,14H2,1-3H3/t20-,21+,25-/m1/s1
InChIKeyMXGVWOHRMNKHDO-TYBLODHISA-N
XLogP6.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol?
The IUPAC name of (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol (CID 11516360) is (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol.
What is the SMILES notation for (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol?
The canonical SMILES for (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol is C=C([S@@](=O)c1ccc(C)cc1)[C@](CC)(CCCC)[C@H](O)c1cccs1.
What is the InChIKey of (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol?
The InChIKey is MXGVWOHRMNKHDO-TYBLODHISA-N. The full InChI is InChI=1S/C21H28O2S2/c1-5-7-14-21(6-2,20(22)19-9-8-15-24-19)17(4)25(23)18-12-10-16(3)11-13-18/h8-13,15,20,22H,4-7,14H2,1-3H3/t20-,21+,25-/m1/s1.
What are the key properties of (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol?
(1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol has a molecular weight of 376.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-ethyl-2-[1-[(S)-(4-methylphenyl)sulfinyl]ethenyl]-1-thiophen-2-ylhexan-1-ol is sourced from PubChem (CID 11516360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).