2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide

C10H20N2O3S2 — CID 55173354

IUPAC2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide
SMILESCCCN(CC(N)=S)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C10H20N2O3S2/c1-2-5-12(7-10(11)16)17(13,14)8-9-4-3-6-15-9/h9H,2-8H2,1H3,(H2,11,16)
InChIKeySIFASYQDTPMQER-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.49
Rot. Bonds7

About 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide

2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide (PubChem CID 55173354) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide
PubChem CID55173354
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide
SMILESCCCN(CC(N)=S)S(=O)(=O)CC1CCCO1
InChIInChI=1S/C10H20N2O3S2/c1-2-5-12(7-10(11)16)17(13,14)8-9-4-3-6-15-9/h9H,2-8H2,1H3,(H2,11,16)
InChIKeySIFASYQDTPMQER-UHFFFAOYSA-N
XLogP0.49
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-2-(oxolan-2-yl)-N-propylacetamide
CID 65155966
2-[cyclopropylmethylsulfonyl(ethyl)amino]ethanethioamide
CID 64987502
N-ethyl-N-(2-hydroxy-2-methylpropyl)-1-(oxolan-2-yl)methanesulfonamide
CID 79387072
2-[ethyl-[2-(oxolan-2-yl)ethyl]amino]ethanethioamide
CID 65161112
N-(2-hydroxyethyl)-1-(oxolan-2-yl)-N-propan-2-ylmethanesulfonamide
CID 63247520
N-(2-amino-2-sulfanylideneethyl)-N-methyl-2-(oxolan-2-yl)acetamide
CID 65155863
N-(2-hydroxyethyl)-1-(oxolan-2-yl)-N-prop-2-enylmethanesulfonamide
CID 115754603
3-(oxolan-2-ylmethylsulfonylamino)butanethioamide
CID 63246950
N-(3-amino-3-sulfanylidenepropyl)-N-ethyl-2-(oxolan-2-yl)acetamide
CID 65155617
(2R)-2-ethyloxolane
CID 641529
(2R)-2-(methylsulfonylmethyl)oxolane
CID 68993549
N-(1-chloropropan-2-yl)-N-methyl-1-(oxolan-2-yl)methanesulfonamide
CID 104556477

Frequently Asked Questions

What is the IUPAC name of 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide?
The IUPAC name of 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide (CID 55173354) is 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide.
What is the SMILES notation for 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide?
The canonical SMILES for 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide is CCCN(CC(N)=S)S(=O)(=O)CC1CCCO1.
What is the InChIKey of 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide?
The InChIKey is SIFASYQDTPMQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-2-5-12(7-10(11)16)17(13,14)8-9-4-3-6-15-9/h9H,2-8H2,1H3,(H2,11,16).
What are the key properties of 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide?
2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide has a molecular weight of 280.41 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxolan-2-ylmethylsulfonyl(propyl)amino]ethanethioamide is sourced from PubChem (CID 55173354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).