trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate

C8H14O2S — CID 159774506

IUPACtrans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](S)C1
InChIInChI=1S/C8H14O2S/c1-10-8(9)6-3-2-4-7(11)5-6/h6-7,11H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyTYMQDNJOZXBMAQ-BQBZGAKWSA-N
MW174.26 g/mol
LogP1.65
Rot. Bonds1

About trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate (PubChem CID 159774506) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate
PubChem CID159774506
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Nametrans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@H](S)C1
InChIInChI=1S/C8H14O2S/c1-10-8(9)6-3-2-4-7(11)5-6/h6-7,11H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyTYMQDNJOZXBMAQ-BQBZGAKWSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.65
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

trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
methyl 3-hydroxycyclohexane-1-carboxylate;hydrate
CID 172848258
methyl 3-ethenylcyclohexane-1-carboxylate
CID 142059181
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
cis-methyl (1S,3R)-3-(dimethylamino)cyclohexane-1-carboxylate
CID 129463117

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate (CID 159774506) is trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](S)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate?
The InChIKey is TYMQDNJOZXBMAQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14O2S/c1-10-8(9)6-3-2-4-7(11)5-6/h6-7,11H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate has a molecular weight of 174.26 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 159774506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).