(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid

C19H34O3S2 — CID 158921727

IUPAC(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid
SMILESCC(=O)/C(=C/C(C)C)SC(C)C.CC(C)/C=C(\SC(C)C)C(=O)O
InChIInChI=1S/C10H18OS.C9H16O2S/c1-7(2)6-10(9(5)11)12-8(3)4;1-6(2)5-8(9(10)11)12-7(3)4/h6-8H,1-5H3;5-7H,1-4H3,(H,10,11)/b10-6-;8-5-
InChIKeyJHXLSDSRHIHXDK-PFVBPITCSA-N
MW374.61 g/mol
LogP6.01
Rot. Bonds8

About (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid

(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid (PubChem CID 158921727) has the molecular formula C19H34O3S2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid
PubChem CID158921727
Molecular FormulaC19H34O3S2
Molecular Weight374.61 g/mol
Exact Mass374.19
IUPAC Name(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid
SMILESCC(=O)/C(=C/C(C)C)SC(C)C.CC(C)/C=C(\SC(C)C)C(=O)O
InChIInChI=1S/C10H18OS.C9H16O2S/c1-7(2)6-10(9(5)11)12-8(3)4;1-6(2)5-8(9(10)11)12-7(3)4/h6-8H,1-5H3;5-7H,1-4H3,(H,10,11)/b10-6-;8-5-
InChIKeyJHXLSDSRHIHXDK-PFVBPITCSA-N
XLogP6.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3Z)-5-methyl-3-propan-2-ylsulfanylhexa-1,3-dien-2-amine
CID 166860240
(Z)-N-cyclopropyl-4-methyl-2-propan-2-ylsulfanylpent-2-enamide
CID 129039558
2-acetyl-4-methylpent-2-enoic acid
CID 71401454
(E)-4-oxo-4-oxonio-3-propan-2-ylsulfanylbut-2-enoate
CID 168830574
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849
(Z)-3-iodo-5-methylhex-3-en-2-one
CID 100963485
(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
CID 161004203
(2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol
CID 143370276
(Z)-3-tert-butyl-5,6,6-trimethylhept-3-en-2-one
CID 123812244
manganese(2+);2-oxopropanoic acid
CID 162367990
2-(1-cyanoethylsulfanyl)but-2-enoic acid
CID 173278498
2-[(2-acetamidoacetyl)amino]-4-methylpent-2-enoic acid
CID 131859719

Frequently Asked Questions

What is the IUPAC name of (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid?
The IUPAC name of (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid (CID 158921727) is (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid.
What is the SMILES notation for (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid?
The canonical SMILES for (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid is CC(=O)/C(=C/C(C)C)SC(C)C.CC(C)/C=C(\SC(C)C)C(=O)O.
What is the InChIKey of (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid?
The InChIKey is JHXLSDSRHIHXDK-PFVBPITCSA-N. The full InChI is InChI=1S/C10H18OS.C9H16O2S/c1-7(2)6-10(9(5)11)12-8(3)4;1-6(2)5-8(9(10)11)12-7(3)4/h6-8H,1-5H3;5-7H,1-4H3,(H,10,11)/b10-6-;8-5-.
What are the key properties of (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid?
(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid has a molecular weight of 374.61 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid is sourced from PubChem (CID 158921727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).