tert-butyl 2-sulfanylcyclohexane-1-carboxylate

C11H20O2S — CID 138571057

IUPACtert-butyl 2-sulfanylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1S
InChIInChI=1S/C11H20O2S/c1-11(2,3)13-10(12)8-6-4-5-7-9(8)14/h8-9,14H,4-7H2,1-3H3
InChIKeyWEAMWSKPRBYOMV-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.82
Rot. Bonds1

About tert-butyl 2-sulfanylcyclohexane-1-carboxylate

tert-butyl 2-sulfanylcyclohexane-1-carboxylate (PubChem CID 138571057) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is tert-butyl 2-sulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-sulfanylcyclohexane-1-carboxylate
PubChem CID138571057
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Nametert-butyl 2-sulfanylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC1S
InChIInChI=1S/C11H20O2S/c1-11(2,3)13-10(12)8-6-4-5-7-9(8)14/h8-9,14H,4-7H2,1-3H3
InChIKeyWEAMWSKPRBYOMV-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 1-O-cyclohexyl cyclohexane-1,2-dicarboxylate
CID 54540024
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
tert-butyl 2-(methylamino)cyclohexane-1-carboxylate
CID 70853538
cis-tert-butyl (1R,2S)-2-hydrazinylcyclohexane-1-carboxylate
CID 151224928
3-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylcyclohexane-1-carboxylic acid
CID 138570703
trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
CID 70253101
2-O-tert-butyl 1-O-(2-hydroxyethyl) cyclohexane-1,2-dicarboxylate
CID 66983618
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate
CID 21479100
2-O-tert-butyl 1-O-(2-methylpropyl) cyclohexane-1,2-dicarboxylate
CID 66983745
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-sulfanylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 2-sulfanylcyclohexane-1-carboxylate (CID 138571057) is tert-butyl 2-sulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-sulfanylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 2-sulfanylcyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCCCC1S.
What is the InChIKey of tert-butyl 2-sulfanylcyclohexane-1-carboxylate?
The InChIKey is WEAMWSKPRBYOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-11(2,3)13-10(12)8-6-4-5-7-9(8)14/h8-9,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-sulfanylcyclohexane-1-carboxylate?
tert-butyl 2-sulfanylcyclohexane-1-carboxylate has a molecular weight of 216.35 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-sulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 138571057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).