but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride

C15H28ClNO3S2 — CID 159644136

IUPACbut-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
SMILESC=CCC.C=CCNC(=S)SC(C)(C)C(=O)O.CC(C)=O.Cl
InChIInChI=1S/C8H13NO2S2.C4H8.C3H6O.ClH/c1-4-5-9-7(12)13-8(2,3)6(10)11;1-3-4-2;1-3(2)4;/h4H,1,5H2,2-3H3,(H,9,12)(H,10,11);3H,1,4H2,2H3;1-2H3;1H
InChIKeyJMMFJFOUMCIDBR-UHFFFAOYSA-N
MW369.98 g/mol
LogP4.24
Rot. Bonds5

About but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride

but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride (PubChem CID 159644136) has the molecular formula C15H28ClNO3S2 and a molecular weight of 369.98 g/mol. Its IUPAC name is but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride.

Molecular Properties

Compound Namebut-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
PubChem CID159644136
Molecular FormulaC15H28ClNO3S2
Molecular Weight369.98 g/mol
Exact Mass369.12
IUPAC Namebut-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride
SMILESC=CCC.C=CCNC(=S)SC(C)(C)C(=O)O.CC(C)=O.Cl
InChIInChI=1S/C8H13NO2S2.C4H8.C3H6O.ClH/c1-4-5-9-7(12)13-8(2,3)6(10)11;1-3-4-2;1-3(2)4;/h4H,1,5H2,2-3H3,(H,9,12)(H,10,11);3H,1,4H2,2H3;1-2H3;1H
InChIKeyJMMFJFOUMCIDBR-UHFFFAOYSA-N
XLogP4.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.98
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride?
The IUPAC name of but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride (CID 159644136) is but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride.
What is the SMILES notation for but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride?
The canonical SMILES for but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride is C=CCC.C=CCNC(=S)SC(C)(C)C(=O)O.CC(C)=O.Cl.
What is the InChIKey of but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride?
The InChIKey is JMMFJFOUMCIDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2.C4H8.C3H6O.ClH/c1-4-5-9-7(12)13-8(2,3)6(10)11;1-3-4-2;1-3(2)4;/h4H,1,5H2,2-3H3,(H,9,12)(H,10,11);3H,1,4H2,2H3;1-2H3;1H.
What are the key properties of but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride?
but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride has a molecular weight of 369.98 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;2-methyl-2-(prop-2-enylcarbamothioylsulfanyl)propanoic acid;propan-2-one;hydrochloride is sourced from PubChem (CID 159644136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).