2-hydroxypropyl N,N-dibutylcarbamodithioate

C12H25NOS2 — CID 15742902

IUPAC2-hydroxypropyl N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SCC(C)O
InChIInChI=1S/C12H25NOS2/c1-4-6-8-13(9-7-5-2)12(15)16-10-11(3)14/h11,14H,4-10H2,1-3H3
InChIKeyIAGPMFPPVXVLSG-UHFFFAOYSA-N
MW263.47 g/mol
LogP3.29
Rot. Bonds8

About 2-hydroxypropyl N,N-dibutylcarbamodithioate

2-hydroxypropyl N,N-dibutylcarbamodithioate (PubChem CID 15742902) has the molecular formula C12H25NOS2 and a molecular weight of 263.47 g/mol. Its IUPAC name is 2-hydroxypropyl N,N-dibutylcarbamodithioate.

Molecular Properties

Compound Name2-hydroxypropyl N,N-dibutylcarbamodithioate
PubChem CID15742902
Molecular FormulaC12H25NOS2
Molecular Weight263.47 g/mol
Exact Mass263.14
IUPAC Name2-hydroxypropyl N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SCC(C)O
InChIInChI=1S/C12H25NOS2/c1-4-6-8-13(9-7-5-2)12(15)16-10-11(3)14/h11,14H,4-10H2,1-3H3
InChIKeyIAGPMFPPVXVLSG-UHFFFAOYSA-N
XLogP3.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl N,N-dibutylcarbamodithioate?
The IUPAC name of 2-hydroxypropyl N,N-dibutylcarbamodithioate (CID 15742902) is 2-hydroxypropyl N,N-dibutylcarbamodithioate.
What is the SMILES notation for 2-hydroxypropyl N,N-dibutylcarbamodithioate?
The canonical SMILES for 2-hydroxypropyl N,N-dibutylcarbamodithioate is CCCCN(CCCC)C(=S)SCC(C)O.
What is the InChIKey of 2-hydroxypropyl N,N-dibutylcarbamodithioate?
The InChIKey is IAGPMFPPVXVLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS2/c1-4-6-8-13(9-7-5-2)12(15)16-10-11(3)14/h11,14H,4-10H2,1-3H3.
What are the key properties of 2-hydroxypropyl N,N-dibutylcarbamodithioate?
2-hydroxypropyl N,N-dibutylcarbamodithioate has a molecular weight of 263.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl N,N-dibutylcarbamodithioate is sourced from PubChem (CID 15742902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).