(E)-3-hexylsulfanyl-2-methylprop-2-enoate

C10H17O2S- — CID 22075694

IUPAC(E)-3-hexylsulfanyl-2-methylprop-2-enoate
SMILESCCCCCCS/C=C(\C)C(=O)[O-]
InChIInChI=1S/C10H18O2S/c1-3-4-5-6-7-13-8-9(2)10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1/b9-8+
InChIKeyZOJTXAKSOPZZCZ-CMDGGOBGSA-M
MW201.31 g/mol
LogP1.95
Rot. Bonds7

About (E)-3-hexylsulfanyl-2-methylprop-2-enoate

(E)-3-hexylsulfanyl-2-methylprop-2-enoate (PubChem CID 22075694) has the molecular formula C10H17O2S- and a molecular weight of 201.31 g/mol. Its IUPAC name is (E)-3-hexylsulfanyl-2-methylprop-2-enoate.

Molecular Properties

Compound Name(E)-3-hexylsulfanyl-2-methylprop-2-enoate
PubChem CID22075694
Molecular FormulaC10H17O2S-
Molecular Weight201.31 g/mol
Exact Mass201.10
IUPAC Name(E)-3-hexylsulfanyl-2-methylprop-2-enoate
SMILESCCCCCCS/C=C(\C)C(=O)[O-]
InChIInChI=1S/C10H18O2S/c1-3-4-5-6-7-13-8-9(2)10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1/b9-8+
InChIKeyZOJTXAKSOPZZCZ-CMDGGOBGSA-M
XLogP1.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

zinc;hexane;diacetate
CID 174575867
S-heptadecyl ethanethioate
CID 540884
(E)-2-methylpent-2-enoate
CID 7006461
[(E)-3-hexylsulfanylprop-2-enyl] acetate
CID 14821665
tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
zinc bis(2-octadecylsulfanylacetate)
CID 87182065
butylphosphanium diacetate
CID 172711940
butylphosphanium acetate
CID 18551477
(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate
CID 59271430
tetrakis(2-(hexylsulfanylmethyl)prop-2-enoate);methane
CID 19613977
potassium decanoate
CID 23688501
potassium pentadecanoate
CID 23696764

Frequently Asked Questions

What is the IUPAC name of (E)-3-hexylsulfanyl-2-methylprop-2-enoate?
The IUPAC name of (E)-3-hexylsulfanyl-2-methylprop-2-enoate (CID 22075694) is (E)-3-hexylsulfanyl-2-methylprop-2-enoate.
What is the SMILES notation for (E)-3-hexylsulfanyl-2-methylprop-2-enoate?
The canonical SMILES for (E)-3-hexylsulfanyl-2-methylprop-2-enoate is CCCCCCS/C=C(\C)C(=O)[O-].
What is the InChIKey of (E)-3-hexylsulfanyl-2-methylprop-2-enoate?
The InChIKey is ZOJTXAKSOPZZCZ-CMDGGOBGSA-M. The full InChI is InChI=1S/C10H18O2S/c1-3-4-5-6-7-13-8-9(2)10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/p-1/b9-8+.
What are the key properties of (E)-3-hexylsulfanyl-2-methylprop-2-enoate?
(E)-3-hexylsulfanyl-2-methylprop-2-enoate has a molecular weight of 201.31 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hexylsulfanyl-2-methylprop-2-enoate is sourced from PubChem (CID 22075694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).