O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate

C8H17NOS2 — CID 58599033

IUPACO-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate
SMILESCCSC(=S)OCCCN(C)C
InChIInChI=1S/C8H17NOS2/c1-4-12-8(11)10-7-5-6-9(2)3/h4-7H2,1-3H3
InChIKeySBLZIKBGVANANI-UHFFFAOYSA-N
MW207.36 g/mol
LogP1.99
Rot. Bonds5

About O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate

O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate (PubChem CID 58599033) has the molecular formula C8H17NOS2 and a molecular weight of 207.36 g/mol. Its IUPAC name is O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate
PubChem CID58599033
Molecular FormulaC8H17NOS2
Molecular Weight207.36 g/mol
Exact Mass207.08
IUPAC NameO-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate
SMILESCCSC(=S)OCCCN(C)C
InChIInChI=1S/C8H17NOS2/c1-4-12-8(11)10-7-5-6-9(2)3/h4-7H2,1-3H3
InChIKeySBLZIKBGVANANI-UHFFFAOYSA-N
XLogP1.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate?
The IUPAC name of O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate (CID 58599033) is O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate.
What is the SMILES notation for O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate?
The canonical SMILES for O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate is CCSC(=S)OCCCN(C)C.
What is the InChIKey of O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate?
The InChIKey is SBLZIKBGVANANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS2/c1-4-12-8(11)10-7-5-6-9(2)3/h4-7H2,1-3H3.
What are the key properties of O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate?
O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate has a molecular weight of 207.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(dimethylamino)propyl] ethylsulfanylmethanethioate is sourced from PubChem (CID 58599033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).