O-(diethylamino) butylsulfanylmethanethioate

C9H19NOS2 — CID 175259074

IUPACO-(diethylamino) butylsulfanylmethanethioate
SMILESCCCCSC(=S)ON(CC)CC
InChIInChI=1S/C9H19NOS2/c1-4-7-8-13-9(12)11-10(5-2)6-3/h4-8H2,1-3H3
InChIKeyLXYPWBDUXPBBMC-UHFFFAOYSA-N
MW221.39 g/mol
LogP3.08
Rot. Bonds6

About O-(diethylamino) butylsulfanylmethanethioate

O-(diethylamino) butylsulfanylmethanethioate (PubChem CID 175259074) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is O-(diethylamino) butylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(diethylamino) butylsulfanylmethanethioate
PubChem CID175259074
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC NameO-(diethylamino) butylsulfanylmethanethioate
SMILESCCCCSC(=S)ON(CC)CC
InChIInChI=1S/C9H19NOS2/c1-4-7-8-13-9(12)11-10(5-2)6-3/h4-8H2,1-3H3
InChIKeyLXYPWBDUXPBBMC-UHFFFAOYSA-N
XLogP3.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
bis[butyl(butylsulfanylcarbothioyl)amino] butanedioate
CID 174885244
CID 159121999
CID 159121999
O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565
pentyl N,N-dimethylcarbamodithioate
CID 174553292
pentyl ethanedithioate
CID 157162445
butyl N-butyl-N-(2-hydroxypropyl)carbamodithioate
CID 174602616
O-(3-methylbutyl) octylsulfanylmethanethioate
CID 139300843
2,3-bis(butylsulfanyl)buta-1,3-diene
CID 87361196
butyl N-butylcarbamodithioate;tungsten
CID 174676976
butyl N-(sulfanylidenemethylidene)carbamodithioate
CID 119098342

Frequently Asked Questions

What is the IUPAC name of O-(diethylamino) butylsulfanylmethanethioate?
The IUPAC name of O-(diethylamino) butylsulfanylmethanethioate (CID 175259074) is O-(diethylamino) butylsulfanylmethanethioate.
What is the SMILES notation for O-(diethylamino) butylsulfanylmethanethioate?
The canonical SMILES for O-(diethylamino) butylsulfanylmethanethioate is CCCCSC(=S)ON(CC)CC.
What is the InChIKey of O-(diethylamino) butylsulfanylmethanethioate?
The InChIKey is LXYPWBDUXPBBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-4-7-8-13-9(12)11-10(5-2)6-3/h4-8H2,1-3H3.
What are the key properties of O-(diethylamino) butylsulfanylmethanethioate?
O-(diethylamino) butylsulfanylmethanethioate has a molecular weight of 221.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(diethylamino) butylsulfanylmethanethioate is sourced from PubChem (CID 175259074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).