4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol

C12H25NO3S — CID 54941285

IUPAC4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol
SMILESCCCCN(C(C)CC)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H25NO3S/c1-4-6-7-13(10(3)5-2)11-8-17(15,16)9-12(11)14/h10-12,14H,4-9H2,1-3H3
InChIKeyYRAVOCJKYRQEQC-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.04
Rot. Bonds6

About 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol

4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 54941285) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID54941285
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol
SMILESCCCCN(C(C)CC)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H25NO3S/c1-4-6-7-13(10(3)5-2)11-8-17(15,16)9-12(11)14/h10-12,14H,4-9H2,1-3H3
InChIKeyYRAVOCJKYRQEQC-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol (CID 54941285) is 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol is CCCCN(C(C)CC)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is YRAVOCJKYRQEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-4-6-7-13(10(3)5-2)11-8-17(15,16)9-12(11)14/h10-12,14H,4-9H2,1-3H3.
What are the key properties of 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol?
4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 263.40 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(butyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 54941285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).