O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate

C14H16OS — CID 134859232

IUPACO-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate
SMILESC[C@H]1C=C[C@@H](OC(=S)c2ccccc2)CC1
InChIInChI=1S/C14H16OS/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-7,9,11,13H,8,10H2,1H3/t11-,13+/m0/s1
InChIKeyWOQUTHAMNRWHIC-WCQYABFASA-N
MW232.35 g/mol
LogP3.73
Rot. Bonds2

About O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate

O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate (PubChem CID 134859232) has the molecular formula C14H16OS and a molecular weight of 232.35 g/mol. Its IUPAC name is O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate.

Molecular Properties

Compound NameO-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate
PubChem CID134859232
Molecular FormulaC14H16OS
Molecular Weight232.35 g/mol
Exact Mass232.09
IUPAC NameO-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate
SMILESC[C@H]1C=C[C@@H](OC(=S)c2ccccc2)CC1
InChIInChI=1S/C14H16OS/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-7,9,11,13H,8,10H2,1H3/t11-,13+/m0/s1
InChIKeyWOQUTHAMNRWHIC-WCQYABFASA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate?
The IUPAC name of O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate (CID 134859232) is O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate.
What is the SMILES notation for O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate?
The canonical SMILES for O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate is C[C@H]1C=C[C@@H](OC(=S)c2ccccc2)CC1.
What is the InChIKey of O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate?
The InChIKey is WOQUTHAMNRWHIC-WCQYABFASA-N. The full InChI is InChI=1S/C14H16OS/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-7,9,11,13H,8,10H2,1H3/t11-,13+/m0/s1.
What are the key properties of O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate?
O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate has a molecular weight of 232.35 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1S,4R)-4-methylcyclohex-2-en-1-yl] benzenecarbothioate is sourced from PubChem (CID 134859232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).