butan-1-amine;2-methylpropoxymethanedithioic acid

C9H21NOS2 — CID 175597383

IUPACbutan-1-amine;2-methylpropoxymethanedithioic acid
SMILESCC(C)COC(=S)S.CCCCN
InChIInChI=1S/C5H10OS2.C4H11N/c1-4(2)3-6-5(7)8;1-2-3-4-5/h4H,3H2,1-2H3,(H,7,8);2-5H2,1H3
InChIKeyVEFQKDORRGAYML-UHFFFAOYSA-N
MW223.41 g/mol
LogP2.62
Rot. Bonds4

About butan-1-amine;2-methylpropoxymethanedithioic acid

butan-1-amine;2-methylpropoxymethanedithioic acid (PubChem CID 175597383) has the molecular formula C9H21NOS2 and a molecular weight of 223.41 g/mol. Its IUPAC name is butan-1-amine;2-methylpropoxymethanedithioic acid.

Molecular Properties

Compound Namebutan-1-amine;2-methylpropoxymethanedithioic acid
PubChem CID175597383
Molecular FormulaC9H21NOS2
Molecular Weight223.41 g/mol
Exact Mass223.11
IUPAC Namebutan-1-amine;2-methylpropoxymethanedithioic acid
SMILESCC(C)COC(=S)S.CCCCN
InChIInChI=1S/C5H10OS2.C4H11N/c1-4(2)3-6-5(7)8;1-2-3-4-5/h4H,3H2,1-2H3,(H,7,8);2-5H2,1H3
InChIKeyVEFQKDORRGAYML-UHFFFAOYSA-N
XLogP2.62
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cobalt;2-methylpropoxymethanedithioic acid
CID 175412800
butan-1-amine;propan-2-ol
CID 174667581
calcium;butoxymethanedithioic acid;hydride
CID 173442028
CID 87972145
CID 87972145
CID 159237160
CID 159237160
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate
CID 13494854
ethoxymethanedithioic acid
CID 8823
dodecan-1-amine;bis(propan-2-ol)
CID 19742183
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
butyl N-(2-methylpropoxycarbothioyl)carbamate
CID 22234880
tris(butan-1-amine);methylsilane
CID 161377074

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2-methylpropoxymethanedithioic acid?
The IUPAC name of butan-1-amine;2-methylpropoxymethanedithioic acid (CID 175597383) is butan-1-amine;2-methylpropoxymethanedithioic acid.
What is the SMILES notation for butan-1-amine;2-methylpropoxymethanedithioic acid?
The canonical SMILES for butan-1-amine;2-methylpropoxymethanedithioic acid is CC(C)COC(=S)S.CCCCN.
What is the InChIKey of butan-1-amine;2-methylpropoxymethanedithioic acid?
The InChIKey is VEFQKDORRGAYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2.C4H11N/c1-4(2)3-6-5(7)8;1-2-3-4-5/h4H,3H2,1-2H3,(H,7,8);2-5H2,1H3.
What are the key properties of butan-1-amine;2-methylpropoxymethanedithioic acid?
butan-1-amine;2-methylpropoxymethanedithioic acid has a molecular weight of 223.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2-methylpropoxymethanedithioic acid is sourced from PubChem (CID 175597383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).