4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol

C14H29NO3S — CID 103603363

IUPAC4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)CCN(CCC(C)C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C14H29NO3S/c1-11(2)5-7-15(8-6-12(3)4)13-9-19(17,18)10-14(13)16/h11-14,16H,5-10H2,1-4H3
InChIKeyBHQJQCNEPBMUAW-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.54
Rot. Bonds7

About 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol

4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 103603363) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID103603363
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)CCN(CCC(C)C)C1CS(=O)(=O)CC1O
InChIInChI=1S/C14H29NO3S/c1-11(2)5-7-15(8-6-12(3)4)13-9-19(17,18)10-14(13)16/h11-14,16H,5-10H2,1-4H3
InChIKeyBHQJQCNEPBMUAW-UHFFFAOYSA-N
XLogP1.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-(dibutylamino)-1,1-dioxothiolan-3-ol
CID 126846726
(3S,4S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 7137545
(3S)-4-(diethylamino)-1,1-dioxothiolan-3-ol
CID 130683656
4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 115773224
4-[3-(diethylamino)propyl-ethylamino]-1,1-dioxothiolan-3-ol
CID 102995842
4-[2-hydroxyethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 60665734
4-[methyl(2-methylbutan-2-yl)amino]-1,1-dioxothiolan-3-ol
CID 63964217
3-[ethyl-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]butanoic acid
CID 62827097
(3R,4R)-4-[2-hydroxyethyl-[(4-propan-2-ylthiadiazol-5-yl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 164641225
(3S,4S)-4-[cyclobutyl(propyl)amino]-1,1-dioxothiolan-3-ol
CID 126846815
N-ethyl-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]formamide
CID 99977195
(3R,4S)-4-[benzyl(2-hydroxyethyl)amino]-1,1-dioxothiolan-3-ol
CID 129367138

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol (CID 103603363) is 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol is CC(C)CCN(CCC(C)C)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is BHQJQCNEPBMUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-11(2)5-7-15(8-6-12(3)4)13-9-19(17,18)10-14(13)16/h11-14,16H,5-10H2,1-4H3.
What are the key properties of 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol?
4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 291.46 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-methylbutyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 103603363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).