1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol

C12H24O2S2 — CID 593763

IUPAC1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol
SMILESCCC(O)CCC1(CCCO)SCCCS1
InChIInChI=1S/C12H24O2S2/c1-2-11(14)5-7-12(6-3-8-13)15-9-4-10-16-12/h11,13-14H,2-10H2,1H3
InChIKeyFWNIIKDZZATSSB-UHFFFAOYSA-N
MW264.46 g/mol
LogP2.88
Rot. Bonds7

About 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol

1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol (PubChem CID 593763) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol.

Molecular Properties

Compound Name1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol
PubChem CID593763
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol
SMILESCCC(O)CCC1(CCCO)SCCCS1
InChIInChI=1S/C12H24O2S2/c1-2-11(14)5-7-12(6-3-8-13)15-9-4-10-16-12/h11,13-14H,2-10H2,1H3
InChIKeyFWNIIKDZZATSSB-UHFFFAOYSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol?
The IUPAC name of 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol (CID 593763) is 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol.
What is the SMILES notation for 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol?
The canonical SMILES for 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol is CCC(O)CCC1(CCCO)SCCCS1.
What is the InChIKey of 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol?
The InChIKey is FWNIIKDZZATSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-2-11(14)5-7-12(6-3-8-13)15-9-4-10-16-12/h11,13-14H,2-10H2,1H3.
What are the key properties of 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol?
1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol has a molecular weight of 264.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropyl)-1,3-dithian-2-yl]pentan-3-ol is sourced from PubChem (CID 593763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).