S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate

C14H22OS — CID 10776347

IUPACS-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate
SMILESCCCCSC(=O)C1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C14H22OS/c1-4-5-8-16-13(15)11-7-6-10-9-12(11)14(10,2)3/h7,10,12H,4-6,8-9H2,1-3H3/t10-,12-/m1/s1
InChIKeyVHNBNDXTRZQVLX-ZYHUDNBSSA-N
MW238.40 g/mol
LogP4.04
Rot. Bonds4

About S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate

S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate (PubChem CID 10776347) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate.

Molecular Properties

Compound NameS-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate
PubChem CID10776347
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC NameS-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate
SMILESCCCCSC(=O)C1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C14H22OS/c1-4-5-8-16-13(15)11-7-6-10-9-12(11)14(10,2)3/h7,10,12H,4-6,8-9H2,1-3H3/t10-,12-/m1/s1
InChIKeyVHNBNDXTRZQVLX-ZYHUDNBSSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate?
The IUPAC name of S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate (CID 10776347) is S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate.
What is the SMILES notation for S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate?
The canonical SMILES for S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate is CCCCSC(=O)C1=CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate?
The InChIKey is VHNBNDXTRZQVLX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H22OS/c1-4-5-8-16-13(15)11-7-6-10-9-12(11)14(10,2)3/h7,10,12H,4-6,8-9H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate?
S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate has a molecular weight of 238.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbothioate is sourced from PubChem (CID 10776347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).