(1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol

C12H18O3S — CID 97293265

IUPAC(1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol
SMILESCc1ccc([C@@H](O)CCC2OCCCO2)s1
InChIInChI=1S/C12H18O3S/c1-9-3-5-11(16-9)10(13)4-6-12-14-7-2-8-15-12/h3,5,10,12-13H,2,4,6-8H2,1H3/t10-/m0/s1
InChIKeyOSDRDNDCHLOAEQ-JTQLQIEISA-N
MW242.34 g/mol
LogP2.63
Rot. Bonds4

About (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol

(1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol (PubChem CID 97293265) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol
PubChem CID97293265
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name(1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol
SMILESCc1ccc([C@@H](O)CCC2OCCCO2)s1
InChIInChI=1S/C12H18O3S/c1-9-3-5-11(16-9)10(13)4-6-12-14-7-2-8-15-12/h3,5,10,12-13H,2,4,6-8H2,1H3/t10-/m0/s1
InChIKeyOSDRDNDCHLOAEQ-JTQLQIEISA-N
XLogP2.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol?
The IUPAC name of (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol (CID 97293265) is (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol.
What is the SMILES notation for (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol?
The canonical SMILES for (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol is Cc1ccc([C@@H](O)CCC2OCCCO2)s1.
What is the InChIKey of (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol?
The InChIKey is OSDRDNDCHLOAEQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18O3S/c1-9-3-5-11(16-9)10(13)4-6-12-14-7-2-8-15-12/h3,5,10,12-13H,2,4,6-8H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol?
(1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol has a molecular weight of 242.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(1,3-dioxan-2-yl)-1-(5-methylthiophen-2-yl)propan-1-ol is sourced from PubChem (CID 97293265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).