(1S,2R)-2-heptyl-1,3-dithiane 1-oxide

C11H22OS2 — CID 135080437

IUPAC(1S,2R)-2-heptyl-1,3-dithiane 1-oxide
SMILESCCCCCCC[C@@H]1SCCC[S@@]1=O
InChIInChI=1S/C11H22OS2/c1-2-3-4-5-6-8-11-13-9-7-10-14(11)12/h11H,2-10H2,1H3/t11-,14+/m1/s1
InChIKeyWQWXDAAXIOBBMS-RISCZKNCSA-N
MW234.43 g/mol
LogP3.56
Rot. Bonds6

About (1S,2R)-2-heptyl-1,3-dithiane 1-oxide

(1S,2R)-2-heptyl-1,3-dithiane 1-oxide (PubChem CID 135080437) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is (1S,2R)-2-heptyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(1S,2R)-2-heptyl-1,3-dithiane 1-oxide
PubChem CID135080437
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name(1S,2R)-2-heptyl-1,3-dithiane 1-oxide
SMILESCCCCCCC[C@@H]1SCCC[S@@]1=O
InChIInChI=1S/C11H22OS2/c1-2-3-4-5-6-8-11-13-9-7-10-14(11)12/h11H,2-10H2,1H3/t11-,14+/m1/s1
InChIKeyWQWXDAAXIOBBMS-RISCZKNCSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-octylthiolane 1-oxide
CID 10330942
2-nonyl-1,3-dithiane
CID 577314
2-dodecylthiane
CID 14420052
(2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 102162910
2-nonylthietane
CID 21487379
4-octylthiane 1-oxide
CID 3049462
2-nonyl-1,3-thiazinane;hydrochloride
CID 3061409
(1S)-5-pentyldithiolane 1-oxide
CID 57284800
2-pentyl-1,4-thiazinane 1-oxide
CID 174923223
1-(thiolan-2-yl)dodecan-1-one
CID 65427493
1-(thiolan-2-yl)heptan-1-one
CID 80621940
cyclopropane;octadecane
CID 174865519

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-heptyl-1,3-dithiane 1-oxide?
The IUPAC name of (1S,2R)-2-heptyl-1,3-dithiane 1-oxide (CID 135080437) is (1S,2R)-2-heptyl-1,3-dithiane 1-oxide.
What is the SMILES notation for (1S,2R)-2-heptyl-1,3-dithiane 1-oxide?
The canonical SMILES for (1S,2R)-2-heptyl-1,3-dithiane 1-oxide is CCCCCCC[C@@H]1SCCC[S@@]1=O.
What is the InChIKey of (1S,2R)-2-heptyl-1,3-dithiane 1-oxide?
The InChIKey is WQWXDAAXIOBBMS-RISCZKNCSA-N. The full InChI is InChI=1S/C11H22OS2/c1-2-3-4-5-6-8-11-13-9-7-10-14(11)12/h11H,2-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of (1S,2R)-2-heptyl-1,3-dithiane 1-oxide?
(1S,2R)-2-heptyl-1,3-dithiane 1-oxide has a molecular weight of 234.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-heptyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 135080437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).