methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate

C13H22O2S — CID 11010140

IUPACmethyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
SMILESCCCCCS[C@@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C13H22O2S/c1-3-4-5-9-16-12-8-6-7-11(10-12)13(14)15-2/h6,8,11-12H,3-5,7,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyBLDNWVPORZQXDE-VXGBXAGGSA-N
MW242.38 g/mol
LogP3.42
Rot. Bonds6

About methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate

methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate (PubChem CID 11010140) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
PubChem CID11010140
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Namemethyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
SMILESCCCCCS[C@@H]1C=CC[C@@H](C(=O)OC)C1
InChIInChI=1S/C13H22O2S/c1-3-4-5-9-16-12-8-6-7-11(10-12)13(14)15-2/h6,8,11-12H,3-5,7,9-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyBLDNWVPORZQXDE-VXGBXAGGSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Cyclohex-3-ene-1-carbonyloxy)ethylsulfanyl]ethyl cyclohex-3-ene-1-carboxylate
CID 235355
dimethyl (1S,4R)-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 44351094
Dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 558725
Ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122696
ethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122698
4-Methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002999
Methyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14141693
Pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660787
Hex-5-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660790
Hept-6-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660793
methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
CID 134932526
ethyl 3-(4-methylpent-3-enyl)-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 162417086

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate (CID 11010140) is methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate is CCCCCS[C@@H]1C=CC[C@@H](C(=O)OC)C1.
What is the InChIKey of methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate?
The InChIKey is BLDNWVPORZQXDE-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22O2S/c1-3-4-5-9-16-12-8-6-7-11(10-12)13(14)15-2/h6,8,11-12H,3-5,7,9-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate?
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate has a molecular weight of 242.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11010140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).