3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid

C12H20O4S — CID 138570703

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC(C(=O)O)CCC1S
InChIInChI=1S/C12H20O4S/c1-12(2,3)16-11(15)8-6-7(10(13)14)4-5-9(8)17/h7-9,17H,4-6H2,1-3H3,(H,13,14)
InChIKeyRWOXAHVKSWOKAN-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.13
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid (PubChem CID 138570703) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid
PubChem CID138570703
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CC(C(=O)O)CCC1S
InChIInChI=1S/C12H20O4S/c1-12(2,3)16-11(15)8-6-7(10(13)14)4-5-9(8)17/h7-9,17H,4-6H2,1-3H3,(H,13,14)
InChIKeyRWOXAHVKSWOKAN-UHFFFAOYSA-N
XLogP2.13
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 2-sulfanylcyclohexane-1-carboxylate
CID 138571057
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
CID 6708790
4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid
CID 18953003
cis-(1R,4S)-4-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 146437976

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid (CID 138570703) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)C1CC(C(=O)O)CCC1S.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is RWOXAHVKSWOKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-12(2,3)16-11(15)8-6-7(10(13)14)4-5-9(8)17/h7-9,17H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 260.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 138570703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).