2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane

C14H28S2 — CID 11265450

IUPAC2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane
SMILESCCCC[C@H](C)C[C@H](C)CC1SCCCS1
InChIInChI=1S/C14H28S2/c1-4-5-7-12(2)10-13(3)11-14-15-8-6-9-16-14/h12-14H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyFFBXMAVQAUCINL-STQMWFEESA-N
MW260.51 g/mol
LogP5.43
Rot. Bonds7

About 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane

2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane (PubChem CID 11265450) has the molecular formula C14H28S2 and a molecular weight of 260.51 g/mol. Its IUPAC name is 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane
PubChem CID11265450
Molecular FormulaC14H28S2
Molecular Weight260.51 g/mol
Exact Mass260.16
IUPAC Name2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane
SMILESCCCC[C@H](C)C[C@H](C)CC1SCCCS1
InChIInChI=1S/C14H28S2/c1-4-5-7-12(2)10-13(3)11-14-15-8-6-9-16-14/h12-14H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyFFBXMAVQAUCINL-STQMWFEESA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane?
The IUPAC name of 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane (CID 11265450) is 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane?
The canonical SMILES for 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane is CCCC[C@H](C)C[C@H](C)CC1SCCCS1.
What is the InChIKey of 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane?
The InChIKey is FFBXMAVQAUCINL-STQMWFEESA-N. The full InChI is InChI=1S/C14H28S2/c1-4-5-7-12(2)10-13(3)11-14-15-8-6-9-16-14/h12-14H,4-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane?
2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane has a molecular weight of 260.51 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2,4-dimethyloctyl]-1,3-dithiane is sourced from PubChem (CID 11265450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).