1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol

C12H25NO4S2 — CID 107263917

IUPAC1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
SMILESCCCCOCC(O)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H25NO4S2/c1-3-4-6-17-9-11(14)8-13-5-7-18-10-12(13)19(2,15)16/h11-12,14H,3-10H2,1-2H3
InChIKeyINDFRWFZJQUDKP-UHFFFAOYSA-N
MW311.47 g/mol
LogP0.58
Rot. Bonds8

About 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol

1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol (PubChem CID 107263917) has the molecular formula C12H25NO4S2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
PubChem CID107263917
Molecular FormulaC12H25NO4S2
Molecular Weight311.47 g/mol
Exact Mass311.12
IUPAC Name1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol
SMILESCCCCOCC(O)CN1CCSCC1S(C)(=O)=O
InChIInChI=1S/C12H25NO4S2/c1-3-4-6-17-9-11(14)8-13-5-7-18-10-12(13)19(2,15)16/h11-12,14H,3-10H2,1-2H3
InChIKeyINDFRWFZJQUDKP-UHFFFAOYSA-N
XLogP0.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanoate
CID 66384715
1-(3-butoxy-2-hydroxypropyl)piperidine-2-carbaldehyde
CID 107264385
3-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-2-amine
CID 66381906
4-[2-(2-chloroethoxy)ethyl]-3-methylsulfonylthiomorpholine
CID 66382227
1-butoxy-3-(2-ethylazepan-1-yl)propan-2-ol
CID 107263966
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-butoxypropan-2-ol
CID 107264176
2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)propanimidamide
CID 66382008
N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]hexan-1-amine
CID 66383426
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-(3-butoxy-2-hydroxypropyl)piperazine-2-carboxylic acid
CID 107264189
4-(3-bromopropyl)-3-methylsulfonylthiomorpholine
CID 66383009

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol?
The IUPAC name of 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol (CID 107263917) is 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol is CCCCOCC(O)CN1CCSCC1S(C)(=O)=O.
What is the InChIKey of 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol?
The InChIKey is INDFRWFZJQUDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S2/c1-3-4-6-17-9-11(14)8-13-5-7-18-10-12(13)19(2,15)16/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol?
1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol has a molecular weight of 311.47 g/mol, XLogP of 0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(3-methylsulfonylthiomorpholin-4-yl)propan-2-ol is sourced from PubChem (CID 107263917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).