2-cyclohexyl-2-methoxycarbothioylbutanoic acid

C12H20O3S — CID 174349649

IUPAC2-cyclohexyl-2-methoxycarbothioylbutanoic acid
SMILESCCC(C(=O)O)(C(=S)OC)C1CCCCC1
InChIInChI=1S/C12H20O3S/c1-3-12(10(13)14,11(16)15-2)9-7-5-4-6-8-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyPCWINZDBZUBRKL-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.02
Rot. Bonds4

About 2-cyclohexyl-2-methoxycarbothioylbutanoic acid

2-cyclohexyl-2-methoxycarbothioylbutanoic acid (PubChem CID 174349649) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-cyclohexyl-2-methoxycarbothioylbutanoic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-methoxycarbothioylbutanoic acid
PubChem CID174349649
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-cyclohexyl-2-methoxycarbothioylbutanoic acid
SMILESCCC(C(=O)O)(C(=S)OC)C1CCCCC1
InChIInChI=1S/C12H20O3S/c1-3-12(10(13)14,11(16)15-2)9-7-5-4-6-8-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyPCWINZDBZUBRKL-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-cyclopentyl-4-ethyl-2-methoxycarbonylhexanoic acid
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CID 91357031
2-cyclohexyl-2-sulfanylbutanoic acid
CID 174351783
2-cyclopentyl-4-methoxy-2-methoxycarbonylpentanoic acid
CID 113383105
2-cyclohexyl-2-diethylsilylbutanoic acid
CID 150655220
2-cyclopentyl-2-methoxypropanoic acid
CID 83827283
2-cyclopentyl-2-methoxycarbonyl-6-methylheptanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-methoxycarbothioylbutanoic acid?
The IUPAC name of 2-cyclohexyl-2-methoxycarbothioylbutanoic acid (CID 174349649) is 2-cyclohexyl-2-methoxycarbothioylbutanoic acid.
What is the SMILES notation for 2-cyclohexyl-2-methoxycarbothioylbutanoic acid?
The canonical SMILES for 2-cyclohexyl-2-methoxycarbothioylbutanoic acid is CCC(C(=O)O)(C(=S)OC)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-methoxycarbothioylbutanoic acid?
The InChIKey is PCWINZDBZUBRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-3-12(10(13)14,11(16)15-2)9-7-5-4-6-8-9/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-cyclohexyl-2-methoxycarbothioylbutanoic acid?
2-cyclohexyl-2-methoxycarbothioylbutanoic acid has a molecular weight of 244.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-methoxycarbothioylbutanoic acid is sourced from PubChem (CID 174349649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).