1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate

C9H18O4S — CID 155284038

IUPAC1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CC(O)SC(C)O
InChIInChI=1S/C5H8O2.C4H10O2S/c1-4(2)5(6)7-3;1-3(5)7-4(2)6/h1H2,2-3H3;3-6H,1-2H3
InChIKeyKPADQKJLNHSIIE-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.13
Rot. Bonds3

About 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate

1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate (PubChem CID 155284038) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate
PubChem CID155284038
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.CC(O)SC(C)O
InChIInChI=1S/C5H8O2.C4H10O2S/c1-4(2)5(6)7-3;1-3(5)7-4(2)6/h1H2,2-3H3;3-6H,1-2H3
InChIKeyKPADQKJLNHSIIE-UHFFFAOYSA-N
XLogP1.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
CID 87195360
1,2-dimethoxyethane;methyl 2-methylprop-2-enoate
CID 175106203
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate?
The IUPAC name of 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate (CID 155284038) is 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.CC(O)SC(C)O.
What is the InChIKey of 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate?
The InChIKey is KPADQKJLNHSIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H10O2S/c1-4(2)5(6)7-3;1-3(5)7-4(2)6/h1H2,2-3H3;3-6H,1-2H3.
What are the key properties of 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate?
1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethylsulfanyl)ethanol;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 155284038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).