S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate

C12H18OS — CID 11745906

IUPACS-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](SC(C)=O)C1
InChIInChI=1S/C12H18OS/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12-/m0/s1
InChIKeyDPFIAVUCMCARAI-RYUDHWBXSA-N
MW210.34 g/mol
LogP3.57
Rot. Bonds2

About S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate

S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate (PubChem CID 11745906) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate.

Molecular Properties

Compound NameS-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate
PubChem CID11745906
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC NameS-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](SC(C)=O)C1
InChIInChI=1S/C12H18OS/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12-/m0/s1
InChIKeyDPFIAVUCMCARAI-RYUDHWBXSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate?
The IUPAC name of S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate (CID 11745906) is S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate.
What is the SMILES notation for S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate?
The canonical SMILES for S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate is C=C(C)[C@H]1CC=C(C)[C@@H](SC(C)=O)C1.
What is the InChIKey of S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate?
The InChIKey is DPFIAVUCMCARAI-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18OS/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12-/m0/s1.
What are the key properties of S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate?
S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate has a molecular weight of 210.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] ethanethioate is sourced from PubChem (CID 11745906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).