2-octan-4-ylthiolane

C12H24S — CID 163811177

IUPAC2-octan-4-ylthiolane
SMILESCCCCC(CCC)C1CCCS1
InChIInChI=1S/C12H24S/c1-3-5-8-11(7-4-2)12-9-6-10-13-12/h11-12H,3-10H2,1-2H3
InChIKeyNNJPAJPPMTZTSM-UHFFFAOYSA-N
MW200.39 g/mol
LogP4.49
Rot. Bonds6

About 2-octan-4-ylthiolane

2-octan-4-ylthiolane (PubChem CID 163811177) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is 2-octan-4-ylthiolane.

Molecular Properties

Compound Name2-octan-4-ylthiolane
PubChem CID163811177
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Name2-octan-4-ylthiolane
SMILESCCCCC(CCC)C1CCCS1
InChIInChI=1S/C12H24S/c1-3-5-8-11(7-4-2)12-9-6-10-13-12/h11-12H,3-10H2,1-2H3
InChIKeyNNJPAJPPMTZTSM-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-1-(thiolan-2-yl)heptan-1-amine
CID 80622703
1-(thiolan-2-yl)hexan-1-amine
CID 80622704
N-methyl-1-(thiolan-2-yl)butan-1-amine
CID 80621526
2-nonadecan-9-yl-1,3-dithiane
CID 134218690
1-(thian-2-yl)nonylhydrazine
CID 105255737
2-butan-2-ylthiolane;ethane;propane
CID 142062974
3-methyl-N-propyl-1-(thiolan-2-yl)hexan-1-amine
CID 80627756
1-methyl-2-octan-4-ylpyrrolidine
CID 167172274
4-octan-4-ylpiperidine
CID 143122305
4-methyl-1-(thiolan-2-yl)pentan-1-amine
CID 80622583
4-methyl-1-(thiolan-2-yl)pentan-1-ol
CID 80622430
2-fluoro-2-(thiolan-2-yl)ethanol
CID 105429479

Frequently Asked Questions

What is the IUPAC name of 2-octan-4-ylthiolane?
The IUPAC name of 2-octan-4-ylthiolane (CID 163811177) is 2-octan-4-ylthiolane.
What is the SMILES notation for 2-octan-4-ylthiolane?
The canonical SMILES for 2-octan-4-ylthiolane is CCCCC(CCC)C1CCCS1.
What is the InChIKey of 2-octan-4-ylthiolane?
The InChIKey is NNJPAJPPMTZTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S/c1-3-5-8-11(7-4-2)12-9-6-10-13-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-octan-4-ylthiolane?
2-octan-4-ylthiolane has a molecular weight of 200.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-4-ylthiolane is sourced from PubChem (CID 163811177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).