2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate

C14H23NO4S2 — CID 121315050

IUPAC2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCSC(C)(O)NC(C)C)cc1
InChIInChI=1S/C14H23NO4S2/c1-11(2)15-14(4,16)20-10-9-19-21(17,18)13-7-5-12(3)6-8-13/h5-8,11,15-16H,9-10H2,1-4H3
InChIKeyXAHZGRPDDZCAKL-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.10
Rot. Bonds8

About 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate

2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate (PubChem CID 121315050) has the molecular formula C14H23NO4S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate
PubChem CID121315050
Molecular FormulaC14H23NO4S2
Molecular Weight333.48 g/mol
Exact Mass333.11
IUPAC Name2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCSC(C)(O)NC(C)C)cc1
InChIInChI=1S/C14H23NO4S2/c1-11(2)15-14(4,16)20-10-9-19-21(17,18)13-7-5-12(3)6-8-13/h5-8,11,15-16H,9-10H2,1-4H3
InChIKeyXAHZGRPDDZCAKL-UHFFFAOYSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate
CID 102514868
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
CID 101457111
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 121315186

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate (CID 121315050) is 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCSC(C)(O)NC(C)C)cc1.
What is the InChIKey of 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate?
The InChIKey is XAHZGRPDDZCAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S2/c1-11(2)15-14(4,16)20-10-9-19-21(17,18)13-7-5-12(3)6-8-13/h5-8,11,15-16H,9-10H2,1-4H3.
What are the key properties of 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate?
2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate has a molecular weight of 333.48 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-1-(propan-2-ylamino)ethyl]sulfanylethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 121315050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).