(2S)-4-fluoro-2-heptylthiane

C12H23FS — CID 154715733

IUPAC(2S)-4-fluoro-2-heptylthiane
SMILESCCCCCCC[C@H]1CC(F)CCS1
InChIInChI=1S/C12H23FS/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h11-12H,2-10H2,1H3/t11?,12-/m0/s1
InChIKeyABCQKIABPKUQOX-KIYNQFGBSA-N
MW218.38 g/mol
LogP4.58
Rot. Bonds6

About (2S)-4-fluoro-2-heptylthiane

(2S)-4-fluoro-2-heptylthiane (PubChem CID 154715733) has the molecular formula C12H23FS and a molecular weight of 218.38 g/mol. Its IUPAC name is (2S)-4-fluoro-2-heptylthiane.

Molecular Properties

Compound Name(2S)-4-fluoro-2-heptylthiane
PubChem CID154715733
Molecular FormulaC12H23FS
Molecular Weight218.38 g/mol
Exact Mass218.15
IUPAC Name(2S)-4-fluoro-2-heptylthiane
SMILESCCCCCCC[C@H]1CC(F)CCS1
InChIInChI=1S/C12H23FS/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h11-12H,2-10H2,1H3/t11?,12-/m0/s1
InChIKeyABCQKIABPKUQOX-KIYNQFGBSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-4-fluoro-2-heptylthiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nonylthietane
CID 21487379
2-butylthietane
CID 102085907
2-dodecylthiane
CID 14420052
2-hexylthiomorpholine;hydrochloride
CID 175272280
3-dodecyldithiolane
CID 89268246
1-fluoro-4-heptylcyclohexane
CID 71196298
3-tetradecyl-1,7-dioxa-4,10-dithiacyclododecane
CID 12811616
8-octyl-1,4,10-trioxa-7,13-dithiacyclopentadecane
CID 12811626
2-hexyl-4-methyl-1,3-thiazinane
CID 66232199
5-decyl-1,3-thiazolidine
CID 175294789
2-nonyl-1,3-dithiane
CID 577314
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-2-heptylthiane?
The IUPAC name of (2S)-4-fluoro-2-heptylthiane (CID 154715733) is (2S)-4-fluoro-2-heptylthiane.
What is the SMILES notation for (2S)-4-fluoro-2-heptylthiane?
The canonical SMILES for (2S)-4-fluoro-2-heptylthiane is CCCCCCC[C@H]1CC(F)CCS1.
What is the InChIKey of (2S)-4-fluoro-2-heptylthiane?
The InChIKey is ABCQKIABPKUQOX-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H23FS/c1-2-3-4-5-6-7-12-10-11(13)8-9-14-12/h11-12H,2-10H2,1H3/t11?,12-/m0/s1.
What are the key properties of (2S)-4-fluoro-2-heptylthiane?
(2S)-4-fluoro-2-heptylthiane has a molecular weight of 218.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-2-heptylthiane is sourced from PubChem (CID 154715733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).