3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione

C9H17NOS2 — CID 139230875

IUPAC3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione
SMILESCCCCN1C(=S)SC(C)CC1O
InChIInChI=1S/C9H17NOS2/c1-3-4-5-10-8(11)6-7(2)13-9(10)12/h7-8,11H,3-6H2,1-2H3
InChIKeyJIDVHKCDYLCIIE-UHFFFAOYSA-N
MW219.37 g/mol
LogP2.22
Rot. Bonds3

About 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione

3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione (PubChem CID 139230875) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione.

Molecular Properties

Compound Name3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione
PubChem CID139230875
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione
SMILESCCCCN1C(=S)SC(C)CC1O
InChIInChI=1S/C9H17NOS2/c1-3-4-5-10-8(11)6-7(2)13-9(10)12/h7-8,11H,3-6H2,1-2H3
InChIKeyJIDVHKCDYLCIIE-UHFFFAOYSA-N
XLogP2.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-6-methyl-3-propyl-1,3-thiazinane-2-thione
CID 139230873
Hydroxyethyldibutyldithiocarbamate
CID 162787581
4-[(Diethylcarbamothioyl)sulfanyl]butan-1-ol
CID 122164068
2-Hydroxypropyl piperidine-1-carbodithioate
CID 10889415
2-hydroxypropyl N,N-dibutylcarbamodithioate
CID 15742902
3-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125
(2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate
CID 20756511
3-hydroxypropyl N,N-dibutylcarbamodithioate
CID 58858695
2-hydroxypropyl N,N-dibutylcarbamodithioate;methane
CID 158312149
(2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate;methane
CID 161833208
butyl N-butyl-N-(2-hydroxyethyl)carbamodithioate
CID 175075309
(2-Hydroxy-3-methylsulfanylpropyl) piperidine-1-carbodithioate
CID 10945350

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione?
The IUPAC name of 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione (CID 139230875) is 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione.
What is the SMILES notation for 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione?
The canonical SMILES for 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione is CCCCN1C(=S)SC(C)CC1O.
What is the InChIKey of 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione?
The InChIKey is JIDVHKCDYLCIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-3-4-5-10-8(11)6-7(2)13-9(10)12/h7-8,11H,3-6H2,1-2H3.
What are the key properties of 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione?
3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione has a molecular weight of 219.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione is sourced from PubChem (CID 139230875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).