2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid

C9H14OS2 — CID 88789012

IUPAC2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid
SMILESC=CCSC(C)(CC=C)C(=O)S
InChIInChI=1S/C9H14OS2/c1-4-6-9(3,8(10)11)12-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,10,11)
InChIKeyJBOCNGVLMJREOV-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.70
Rot. Bonds6

About 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid

2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid (PubChem CID 88789012) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid.

Molecular Properties

Compound Name2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid
PubChem CID88789012
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid
SMILESC=CCSC(C)(CC=C)C(=O)S
InChIInChI=1S/C9H14OS2/c1-4-6-9(3,8(10)11)12-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,10,11)
InChIKeyJBOCNGVLMJREOV-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2,2-dimethylpent-4-enoate
CID 22590352
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
prop-2-enylsulfanylmethanethioic S-acid
CID 87246212
(2Z)-3,4,4-trimethylhepta-2,6-dienoic acid
CID 90303605
2,2-dimethylpent-4-enamide;methoxyethene
CID 174849158
1-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)pent-4-en-2-ol
CID 71669760
2-methyl-2-propylsulfanylpentanethioic S-acid
CID 88778175
methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate
CID 163655825
2-carboxypent-4-en-2-yl-ethyl-dimethylazanium
CID 87400089
ethanethioic S-acid;prop-1-ene
CID 174856563
N-(2-methylpent-4-en-2-yl)acetamide
CID 54506762
(2R)-2-fluoro-2-methylpent-4-en-1-ol
CID 57283986

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid?
The IUPAC name of 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid (CID 88789012) is 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid.
What is the SMILES notation for 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid?
The canonical SMILES for 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid is C=CCSC(C)(CC=C)C(=O)S.
What is the InChIKey of 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid?
The InChIKey is JBOCNGVLMJREOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c1-4-6-9(3,8(10)11)12-7-5-2/h4-5H,1-2,6-7H2,3H3,(H,10,11).
What are the key properties of 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid?
2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid has a molecular weight of 202.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-2-enylsulfanylpent-4-enethioic S-acid is sourced from PubChem (CID 88789012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).