3-hydroxypropyl N,N-dibutylcarbamodithioate

C12H25NOS2 — CID 58858695

IUPAC3-hydroxypropyl N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SCCCO
InChIInChI=1S/C12H25NOS2/c1-3-5-8-13(9-6-4-2)12(15)16-11-7-10-14/h14H,3-11H2,1-2H3
InChIKeyYQTCRSURJFKFMT-UHFFFAOYSA-N
MW263.47 g/mol
LogP3.29
Rot. Bonds9

About 3-hydroxypropyl N,N-dibutylcarbamodithioate

3-hydroxypropyl N,N-dibutylcarbamodithioate (PubChem CID 58858695) has the molecular formula C12H25NOS2 and a molecular weight of 263.47 g/mol. Its IUPAC name is 3-hydroxypropyl N,N-dibutylcarbamodithioate.

Molecular Properties

Compound Name3-hydroxypropyl N,N-dibutylcarbamodithioate
PubChem CID58858695
Molecular FormulaC12H25NOS2
Molecular Weight263.47 g/mol
Exact Mass263.14
IUPAC Name3-hydroxypropyl N,N-dibutylcarbamodithioate
SMILESCCCCN(CCCC)C(=S)SCCCO
InChIInChI=1S/C12H25NOS2/c1-3-5-8-13(9-6-4-2)12(15)16-11-7-10-14/h14H,3-11H2,1-2H3
InChIKeyYQTCRSURJFKFMT-UHFFFAOYSA-N
XLogP3.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl N,N-dibutylcarbamodithioate?
The IUPAC name of 3-hydroxypropyl N,N-dibutylcarbamodithioate (CID 58858695) is 3-hydroxypropyl N,N-dibutylcarbamodithioate.
What is the SMILES notation for 3-hydroxypropyl N,N-dibutylcarbamodithioate?
The canonical SMILES for 3-hydroxypropyl N,N-dibutylcarbamodithioate is CCCCN(CCCC)C(=S)SCCCO.
What is the InChIKey of 3-hydroxypropyl N,N-dibutylcarbamodithioate?
The InChIKey is YQTCRSURJFKFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS2/c1-3-5-8-13(9-6-4-2)12(15)16-11-7-10-14/h14H,3-11H2,1-2H3.
What are the key properties of 3-hydroxypropyl N,N-dibutylcarbamodithioate?
3-hydroxypropyl N,N-dibutylcarbamodithioate has a molecular weight of 263.47 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl N,N-dibutylcarbamodithioate is sourced from PubChem (CID 58858695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).