1,1-dioxo-4-(propylaminomethyl)thian-4-ol

C9H19NO3S — CID 62773722

IUPAC1,1-dioxo-4-(propylaminomethyl)thian-4-ol
SMILESCCCNCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-2-5-10-8-9(11)3-6-14(12,13)7-4-9/h10-11H,2-8H2,1H3
InChIKeyDFUPWIYEXWUKNZ-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.07
Rot. Bonds4

About 1,1-dioxo-4-(propylaminomethyl)thian-4-ol

1,1-dioxo-4-(propylaminomethyl)thian-4-ol (PubChem CID 62773722) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1,1-dioxo-4-(propylaminomethyl)thian-4-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(propylaminomethyl)thian-4-ol
PubChem CID62773722
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1,1-dioxo-4-(propylaminomethyl)thian-4-ol
SMILESCCCNCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-2-5-10-8-9(11)3-6-14(12,13)7-4-9/h10-11H,2-8H2,1H3
InChIKeyDFUPWIYEXWUKNZ-UHFFFAOYSA-N
XLogP-0.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(propylaminomethyl)thian-4-ol?
The IUPAC name of 1,1-dioxo-4-(propylaminomethyl)thian-4-ol (CID 62773722) is 1,1-dioxo-4-(propylaminomethyl)thian-4-ol.
What is the SMILES notation for 1,1-dioxo-4-(propylaminomethyl)thian-4-ol?
The canonical SMILES for 1,1-dioxo-4-(propylaminomethyl)thian-4-ol is CCCNCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-4-(propylaminomethyl)thian-4-ol?
The InChIKey is DFUPWIYEXWUKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-2-5-10-8-9(11)3-6-14(12,13)7-4-9/h10-11H,2-8H2,1H3.
What are the key properties of 1,1-dioxo-4-(propylaminomethyl)thian-4-ol?
1,1-dioxo-4-(propylaminomethyl)thian-4-ol has a molecular weight of 221.32 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(propylaminomethyl)thian-4-ol is sourced from PubChem (CID 62773722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).