4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol

C10H21NO4S — CID 106160353

IUPAC4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC(CO)CCCNC1CS(=O)(=O)CC1O
InChIInChI=1S/C10H21NO4S/c1-8(5-12)3-2-4-11-9-6-16(14,15)7-10(9)13/h8-13H,2-7H2,1H3
InChIKeyFHRUXPYTOKNGOJ-UHFFFAOYSA-N
MW251.35 g/mol
LogP-0.86
Rot. Bonds6

About 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol

4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 106160353) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID106160353
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC(CO)CCCNC1CS(=O)(=O)CC1O
InChIInChI=1S/C10H21NO4S/c1-8(5-12)3-2-4-11-9-6-16(14,15)7-10(9)13/h8-13H,2-7H2,1H3
InChIKeyFHRUXPYTOKNGOJ-UHFFFAOYSA-N
XLogP-0.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-4-(3-hydroxypropylamino)-1,1-dioxothiolan-3-ol
CID 6347765
(3R,4R)-4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol
CID 1239637
(3S,4S)-1,1-dioxo-4-(propylamino)thiolan-3-ol
CID 7138714
trans-(1R,2R)-2-[(5-hydroxy-4-methylpentyl)amino]cyclopentan-1-ol
CID 106159975
4-(3-methylsulfanylpropylamino)-1,1-dioxothiolan-3-ol
CID 63966904
3-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]propyl-dimethylazanium chloride
CID 44657176
4-(3-cyclopropylpropylamino)-1,1-dioxothiolan-3-ol
CID 115638949
(3S,4R)-4-[[(2S)-2-hydroxypropyl]amino]-1,1-dioxothiolan-3-ol
CID 124709547
(3R,4S)-4-[2-(dimethylamino)ethylamino]-1,1-dioxothiolan-3-ol
CID 1383919
(3S,4S)-4-(2-methoxyethylamino)-1,1-dioxothiolan-3-ol
CID 6347761
4-(ethylamino)-1,1-dioxothiolan-3-ol
CID 6484129
4-(hex-5-ynylamino)-1,1-dioxothiolan-3-ol
CID 103757451

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol (CID 106160353) is 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol is CC(CO)CCCNC1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is FHRUXPYTOKNGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-8(5-12)3-2-4-11-9-6-16(14,15)7-10(9)13/h8-13H,2-7H2,1H3.
What are the key properties of 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol?
4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 251.35 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-4-methylpentyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 106160353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).