1-(butylamino)-2-methylsulfonylethane-1,2-diol

C7H17NO4S — CID 174108443

IUPAC1-(butylamino)-2-methylsulfonylethane-1,2-diol
SMILESCCCCNC(O)C(O)S(C)(=O)=O
InChIInChI=1S/C7H17NO4S/c1-3-4-5-8-6(9)7(10)13(2,11)12/h6-10H,3-5H2,1-2H3
InChIKeyVKZQQGYFXDYKJU-UHFFFAOYSA-N
MW211.28 g/mol
LogP-0.94
Rot. Bonds6

About 1-(butylamino)-2-methylsulfonylethane-1,2-diol

1-(butylamino)-2-methylsulfonylethane-1,2-diol (PubChem CID 174108443) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is 1-(butylamino)-2-methylsulfonylethane-1,2-diol.

Molecular Properties

Compound Name1-(butylamino)-2-methylsulfonylethane-1,2-diol
PubChem CID174108443
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name1-(butylamino)-2-methylsulfonylethane-1,2-diol
SMILESCCCCNC(O)C(O)S(C)(=O)=O
InChIInChI=1S/C7H17NO4S/c1-3-4-5-8-6(9)7(10)13(2,11)12/h6-10H,3-5H2,1-2H3
InChIKeyVKZQQGYFXDYKJU-UHFFFAOYSA-N
XLogP-0.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(butylamino)ethanesulfonic acid
CID 88671365
(1S)-1-(butylamino)propan-1-ol
CID 153016894
1-(butylamino)ethanol;hydrochloride
CID 20534159
butane;ethane;methanesulfonic acid;octane
CID 144526252
1-(butylamino)-2-(sulfanylamino)ethanol
CID 138721720
1,2-bis(dodecylamino)ethane-1,2-disulfonic acid
CID 176894693
1-(dodecylamino)ethyl hydrogen sulfate
CID 166709195
2-hydroxy-1-(tetradecylamino)propane-1-sulfonic acid
CID 19762070
1-(butylamino)dodecan-1-ol
CID 88517958
1-(butylamino)heptan-1-ol
CID 88518025
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373
(hexadecylamino)methanediol
CID 139772673

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-2-methylsulfonylethane-1,2-diol?
The IUPAC name of 1-(butylamino)-2-methylsulfonylethane-1,2-diol (CID 174108443) is 1-(butylamino)-2-methylsulfonylethane-1,2-diol.
What is the SMILES notation for 1-(butylamino)-2-methylsulfonylethane-1,2-diol?
The canonical SMILES for 1-(butylamino)-2-methylsulfonylethane-1,2-diol is CCCCNC(O)C(O)S(C)(=O)=O.
What is the InChIKey of 1-(butylamino)-2-methylsulfonylethane-1,2-diol?
The InChIKey is VKZQQGYFXDYKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4S/c1-3-4-5-8-6(9)7(10)13(2,11)12/h6-10H,3-5H2,1-2H3.
What are the key properties of 1-(butylamino)-2-methylsulfonylethane-1,2-diol?
1-(butylamino)-2-methylsulfonylethane-1,2-diol has a molecular weight of 211.28 g/mol, XLogP of -0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-2-methylsulfonylethane-1,2-diol is sourced from PubChem (CID 174108443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).