2-(cyclopropanecarbonyl)hexanethioic S-acid

C10H16O2S — CID 135222737

IUPAC2-(cyclopropanecarbonyl)hexanethioic S-acid
SMILESCCCCC(C(=O)S)C(=O)C1CC1
InChIInChI=1S/C10H16O2S/c1-2-3-4-8(10(12)13)9(11)7-5-6-7/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyMJQOUZABPNKFOZ-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.23
Rot. Bonds6

About 2-(cyclopropanecarbonyl)hexanethioic S-acid

2-(cyclopropanecarbonyl)hexanethioic S-acid (PubChem CID 135222737) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)hexanethioic S-acid.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)hexanethioic S-acid
PubChem CID135222737
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name2-(cyclopropanecarbonyl)hexanethioic S-acid
SMILESCCCCC(C(=O)S)C(=O)C1CC1
InChIInChI=1S/C10H16O2S/c1-2-3-4-8(10(12)13)9(11)7-5-6-7/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyMJQOUZABPNKFOZ-UHFFFAOYSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-cyclopropylhexan-1-one
CID 116556854
ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
2-acetyloctanethioic S-acid
CID 141253674
1-cyclopropyl-2-ethyloctan-1-one
CID 175800062
ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
CID 83049003
ethyl 2-(4-methylcyclohexanecarbonyl)pentanoate
CID 83049892
1-cyclopropyl-2-(methylamino)nonan-1-one
CID 143142039
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-bromo-1-cyclopropylbutane-1,3-dione;pentane;propane
CID 153380725
CID 151540962
CID 151540962
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
2-butylpropanediamide
CID 2317243

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)hexanethioic S-acid?
The IUPAC name of 2-(cyclopropanecarbonyl)hexanethioic S-acid (CID 135222737) is 2-(cyclopropanecarbonyl)hexanethioic S-acid.
What is the SMILES notation for 2-(cyclopropanecarbonyl)hexanethioic S-acid?
The canonical SMILES for 2-(cyclopropanecarbonyl)hexanethioic S-acid is CCCCC(C(=O)S)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)hexanethioic S-acid?
The InChIKey is MJQOUZABPNKFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-2-3-4-8(10(12)13)9(11)7-5-6-7/h7-8H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-(cyclopropanecarbonyl)hexanethioic S-acid?
2-(cyclopropanecarbonyl)hexanethioic S-acid has a molecular weight of 200.30 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)hexanethioic S-acid is sourced from PubChem (CID 135222737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).