(2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate

C13H27NOS3 — CID 20756511

IUPAC(2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SCC(O)CSC
InChIInChI=1S/C13H27NOS3/c1-4-6-8-14(9-7-5-2)13(16)18-11-12(15)10-17-3/h12,15H,4-11H2,1-3H3
InChIKeySCRRHSOSYCBNQY-UHFFFAOYSA-N
MW309.57 g/mol
LogP3.63
Rot. Bonds10

About (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate

(2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate (PubChem CID 20756511) has the molecular formula C13H27NOS3 and a molecular weight of 309.57 g/mol. Its IUPAC name is (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate.

Molecular Properties

Compound Name(2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate
PubChem CID20756511
Molecular FormulaC13H27NOS3
Molecular Weight309.57 g/mol
Exact Mass309.13
IUPAC Name(2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SCC(O)CSC
InChIInChI=1S/C13H27NOS3/c1-4-6-8-14(9-7-5-2)13(16)18-11-12(15)10-17-3/h12,15H,4-11H2,1-3H3
InChIKeySCRRHSOSYCBNQY-UHFFFAOYSA-N
XLogP3.63
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate 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

(3-carbamothioylsulfanyl-2-hydroxypropyl) N,N-diethylcarbamodithioate
CID 76312421
2,3-Dihydroxypropyl diethylcarbamodithioate
CID 14627204
3-Butyl-4-hydroxy-6-methyl-1,3-thiazinane-2-thione
CID 139230875
Hydroxyethyldibutyldithiocarbamate
CID 162787581
4-[(Diethylcarbamothioyl)sulfanyl]butan-1-ol
CID 122164068
3-(Diethylamino)-2-hydroxypropyl diethylcarbamodithioate
CID 129845273
1-(Dibutylamino)-3-propan-2-ylsulfanylpropan-2-ol
CID 3040153
[3-(diethylcarbamothioylsulfanyl)-2-hydroxypropyl] N,N-diethylcarbamodithioate
CID 10383524
2-Hydroxypropyl piperidine-1-carbodithioate
CID 10889415
Carbamodithioic acid, dibutyl-, 2,3-dihydroxypropyl ester
CID 11572708
2-hydroxypropyl N,N-dibutylcarbamodithioate
CID 15742902
3-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate?
The IUPAC name of (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate (CID 20756511) is (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate.
What is the SMILES notation for (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate?
The canonical SMILES for (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate is CCCCN(CCCC)C(=S)SCC(O)CSC.
What is the InChIKey of (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate?
The InChIKey is SCRRHSOSYCBNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS3/c1-4-6-8-14(9-7-5-2)13(16)18-11-12(15)10-17-3/h12,15H,4-11H2,1-3H3.
What are the key properties of (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate?
(2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate has a molecular weight of 309.57 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methylsulfanylpropyl) N,N-dibutylcarbamodithioate is sourced from PubChem (CID 20756511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).