1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol

C12H25NO4S — CID 107271874

IUPAC1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol
SMILESCCCCOCC(O)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H25NO4S/c1-2-3-7-17-11-12(14)10-13-5-4-8-18(15,16)9-6-13/h12,14H,2-11H2,1H3
InChIKeyXRCLRAYZJFTWHT-UHFFFAOYSA-N
MW279.40 g/mol
LogP0.28
Rot. Bonds7

About 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol

1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol (PubChem CID 107271874) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol
PubChem CID107271874
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Name1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol
SMILESCCCCOCC(O)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C12H25NO4S/c1-2-3-7-17-11-12(14)10-13-5-4-8-18(15,16)9-6-13/h12,14H,2-11H2,1H3
InChIKeyXRCLRAYZJFTWHT-UHFFFAOYSA-N
XLogP0.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol
CID 107407215
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
CID 107264386
1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16958263
(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-ol
CID 126975442
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
tert-butyl 4-(3-butoxy-2-hydroxypropyl)-1,4-diazepane-1-carboxylate
CID 107263980
1-butoxy-3-[3-(dimethylamino)piperidin-1-yl]propan-2-ol
CID 107263914
2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid
CID 107263568
1-(3-butoxy-2-hydroxypropyl)-N-methylpiperidine-3-carboxamide
CID 107263994

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol?
The IUPAC name of 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol (CID 107271874) is 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol is CCCCOCC(O)CN1CCCS(=O)(=O)CC1.
What is the InChIKey of 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol?
The InChIKey is XRCLRAYZJFTWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-2-3-7-17-11-12(14)10-13-5-4-8-18(15,16)9-6-13/h12,14H,2-11H2,1H3.
What are the key properties of 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol?
1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol has a molecular weight of 279.40 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol is sourced from PubChem (CID 107271874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).