2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane

C10H18OS3 — CID 154527886

IUPAC2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane
SMILESCC1SCC(CC2OCCCS2)CS1
InChIInChI=1S/C10H18OS3/c1-8-13-6-9(7-14-8)5-10-11-3-2-4-12-10/h8-10H,2-7H2,1H3
InChIKeyFFQKBYILLHUYDE-UHFFFAOYSA-N
MW250.45 g/mol
LogP3.30
Rot. Bonds2

About 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane

2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane (PubChem CID 154527886) has the molecular formula C10H18OS3 and a molecular weight of 250.45 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane.

Molecular Properties

Compound Name2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane
PubChem CID154527886
Molecular FormulaC10H18OS3
Molecular Weight250.45 g/mol
Exact Mass250.05
IUPAC Name2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane
SMILESCC1SCC(CC2OCCCS2)CS1
InChIInChI=1S/C10H18OS3/c1-8-13-6-9(7-14-8)5-10-11-3-2-4-12-10/h8-10H,2-7H2,1H3
InChIKeyFFQKBYILLHUYDE-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-oxathiolan-2-ylmethanamine
CID 14525905
2-(benzenesulfinylmethyl)-1,3-oxathiane
CID 86038140
2-[2-(1,3-dithian-2-yl)ethyl]-1,3-dioxane
CID 11806600
(2R,3R)-2,3-dimethyl-1,4-oxathiane
CID 13291412
2-methyl-N-(oxan-2-ylmethyl)thian-3-amine
CID 79956591
1,3-oxathiolan-2-ylmethyl propanoate
CID 140984018
2-(1,3-oxathiolan-2-yl)acetonitrile
CID 178200124
2-methyl-N-[2-(oxolan-2-yl)ethyl]thian-3-amine
CID 79957673
ethane;2-methyl-1,3-dithiolane
CID 142062825
(2R)-2-ethyloxolane
CID 641529
2-nonyl-1,3-dithiane
CID 577314
1-(3-methyl-1,4-dithian-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 115385790

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane?
The IUPAC name of 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane (CID 154527886) is 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane.
What is the SMILES notation for 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane?
The canonical SMILES for 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane is CC1SCC(CC2OCCCS2)CS1.
What is the InChIKey of 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane?
The InChIKey is FFQKBYILLHUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS3/c1-8-13-6-9(7-14-8)5-10-11-3-2-4-12-10/h8-10H,2-7H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane?
2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane has a molecular weight of 250.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-dithian-5-yl)methyl]-1,3-oxathiane is sourced from PubChem (CID 154527886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).