(3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane

C12H19NS — CID 144883445

IUPAC(3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane
SMILESC[C@H]1CCC(C2=CCCC=C2)SN1C
InChIInChI=1S/C12H19NS/c1-10-8-9-12(14-13(10)2)11-6-4-3-5-7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10-,12?/m0/s1
InChIKeyNZYHUFCUCMFCAM-NUHJPDEHSA-N
MW209.36 g/mol
LogP3.39
Rot. Bonds1

About (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane

(3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane (PubChem CID 144883445) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane.

Molecular Properties

Compound Name(3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane
PubChem CID144883445
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane
SMILESC[C@H]1CCC(C2=CCCC=C2)SN1C
InChIInChI=1S/C12H19NS/c1-10-8-9-12(14-13(10)2)11-6-4-3-5-7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10-,12?/m0/s1
InChIKeyNZYHUFCUCMFCAM-NUHJPDEHSA-N
XLogP3.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane?
The IUPAC name of (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane (CID 144883445) is (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane.
What is the SMILES notation for (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane?
The canonical SMILES for (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane is C[C@H]1CCC(C2=CCCC=C2)SN1C.
What is the InChIKey of (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane?
The InChIKey is NZYHUFCUCMFCAM-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H19NS/c1-10-8-9-12(14-13(10)2)11-6-4-3-5-7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane?
(3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane has a molecular weight of 209.36 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-cyclohexa-1,5-dien-1-yl-2,3-dimethylthiazinane is sourced from PubChem (CID 144883445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).