methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate

C8H14O3S — CID 107770131

IUPACmethyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C=C/SC(C)C(C)O
InChIInChI=1S/C8H14O3S/c1-6(9)7(2)12-5-4-8(10)11-3/h4-7,9H,1-3H3/b5-4+
InChIKeyOAKVHQYZDVZXIJ-SNAWJCMRSA-N
MW190.26 g/mol
LogP1.18
Rot. Bonds4

About methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate

methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate (PubChem CID 107770131) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate
PubChem CID107770131
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate
SMILESCOC(=O)/C=C/SC(C)C(C)O
InChIInChI=1S/C8H14O3S/c1-6(9)7(2)12-5-4-8(10)11-3/h4-7,9H,1-3H3/b5-4+
InChIKeyOAKVHQYZDVZXIJ-SNAWJCMRSA-N
XLogP1.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-thiocyanatoprop-2-enoate
CID 54493554
methyl (E)-4-(propan-2-ylamino)but-2-enoate
CID 5476619
methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate
CID 79889268
CID 160615105
CID 160615105
methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
CID 5458230
methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfanylphenyl]sulfanylprop-2-enoate
CID 132572730
methyl (E)-3-(cyanomethylsulfanyl)prop-2-enoate
CID 19374726
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
1-O-methyl 4-O-propan-2-ylsilyl (E)-but-2-enedioate
CID 123152315
methyl (2E,6E)-8-oxonona-2,6-dien-4-ynoate
CID 12535674
methyl (4S)-4-aminopent-2-enoate
CID 91583994
(E)-3-(3-methylbutan-2-ylsulfanyl)prop-2-enoic acid
CID 107746239

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate (CID 107770131) is methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate is COC(=O)/C=C/SC(C)C(C)O.
What is the InChIKey of methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate?
The InChIKey is OAKVHQYZDVZXIJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O3S/c1-6(9)7(2)12-5-4-8(10)11-3/h4-7,9H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate?
methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate has a molecular weight of 190.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-hydroxybutan-2-ylsulfanyl)prop-2-enoate is sourced from PubChem (CID 107770131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).