4-(oxolan-2-ylmethylsulfonylamino)butanethioamide

C9H18N2O3S2 — CID 63247036

IUPAC4-(oxolan-2-ylmethylsulfonylamino)butanethioamide
SMILESNC(=S)CCCNS(=O)(=O)CC1CCCO1
InChIInChI=1S/C9H18N2O3S2/c10-9(15)4-1-5-11-16(12,13)7-8-3-2-6-14-8/h8,11H,1-7H2,(H2,10,15)
InChIKeyISHFHRGBUVYHSM-UHFFFAOYSA-N
MW266.39 g/mol
LogP0.15
Rot. Bonds7

About 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide

4-(oxolan-2-ylmethylsulfonylamino)butanethioamide (PubChem CID 63247036) has the molecular formula C9H18N2O3S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylsulfonylamino)butanethioamide
PubChem CID63247036
Molecular FormulaC9H18N2O3S2
Molecular Weight266.39 g/mol
Exact Mass266.08
IUPAC Name4-(oxolan-2-ylmethylsulfonylamino)butanethioamide
SMILESNC(=S)CCCNS(=O)(=O)CC1CCCO1
InChIInChI=1S/C9H18N2O3S2/c10-9(15)4-1-5-11-16(12,13)7-8-3-2-6-14-8/h8,11H,1-7H2,(H2,10,15)
InChIKeyISHFHRGBUVYHSM-UHFFFAOYSA-N
XLogP0.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 50.15
H-Bond Donors ≤ 52
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 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
The IUPAC name of 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide (CID 63247036) is 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide.
What is the SMILES notation for 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
The canonical SMILES for 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide is NC(=S)CCCNS(=O)(=O)CC1CCCO1.
What is the InChIKey of 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
The InChIKey is ISHFHRGBUVYHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S2/c10-9(15)4-1-5-11-16(12,13)7-8-3-2-6-14-8/h8,11H,1-7H2,(H2,10,15).
What are the key properties of 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
4-(oxolan-2-ylmethylsulfonylamino)butanethioamide has a molecular weight of 266.39 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylsulfonylamino)butanethioamide is sourced from PubChem (CID 63247036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).