2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol

C11H22O4S — CID 106459418

IUPAC2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
SMILESCCCOCCC(CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22O4S/c1-2-5-15-6-3-10(8-12)11-4-7-16(13,14)9-11/h10-12H,2-9H2,1H3
InChIKeyFKZJUUGURFZICO-UHFFFAOYSA-N
MW250.36 g/mol
LogP0.85
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol

2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol (PubChem CID 106459418) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
PubChem CID106459418
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
SMILESCCCOCCC(CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22O4S/c1-2-5-15-6-3-10(8-12)11-4-7-16(13,14)9-11/h10-12H,2-9H2,1H3
InChIKeyFKZJUUGURFZICO-UHFFFAOYSA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
CID 114210553
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755
4-butoxy-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butan-1-amine
CID 62724977
2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
CID 165476580
1-(1,1-dioxothiolan-3-yl)-N-methyl-2-propoxyethanamine
CID 115336717
N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
CID 62530860
3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592385
2-(1,1-dioxothiolan-3-yl)-3-methoxypropan-1-amine
CID 103984175
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023416
3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide
CID 66036207
3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol (CID 106459418) is 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol is CCCOCCC(CO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol?
The InChIKey is FKZJUUGURFZICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-2-5-15-6-3-10(8-12)11-4-7-16(13,14)9-11/h10-12H,2-9H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol?
2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol has a molecular weight of 250.36 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol is sourced from PubChem (CID 106459418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).