3-(2-methyl-1,3-dithian-2-yl)propan-1-ol

C8H16OS2 — CID 18363965

IUPAC3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
SMILESCC1(CCCO)SCCCS1
InChIInChI=1S/C8H16OS2/c1-8(4-2-5-9)10-6-3-7-11-8/h9H,2-7H2,1H3
InChIKeyHSJZSQTVSBDTHO-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.35
Rot. Bonds3

About 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol

3-(2-methyl-1,3-dithian-2-yl)propan-1-ol (PubChem CID 18363965) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol.

Molecular Properties

Compound Name3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
PubChem CID18363965
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
SMILESCC1(CCCO)SCCCS1
InChIInChI=1S/C8H16OS2/c1-8(4-2-5-9)10-6-3-7-11-8/h9H,2-7H2,1H3
InChIKeyHSJZSQTVSBDTHO-UHFFFAOYSA-N
XLogP2.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol?
The IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol (CID 18363965) is 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol.
What is the SMILES notation for 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol?
The canonical SMILES for 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol is CC1(CCCO)SCCCS1.
What is the InChIKey of 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol?
The InChIKey is HSJZSQTVSBDTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-8(4-2-5-9)10-6-3-7-11-8/h9H,2-7H2,1H3.
What are the key properties of 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol?
3-(2-methyl-1,3-dithian-2-yl)propan-1-ol has a molecular weight of 192.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-dithian-2-yl)propan-1-ol is sourced from PubChem (CID 18363965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).