S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate

C12H18OS — CID 135018897

IUPACS-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate
SMILESCCSC(=O)C1=CC2CCCCC2C1
InChIInChI=1S/C12H18OS/c1-2-14-12(13)11-7-9-5-3-4-6-10(9)8-11/h7,9-10H,2-6,8H2,1H3
InChIKeyWROSEDGJXCOMAF-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.40
Rot. Bonds2

About S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate

S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate (PubChem CID 135018897) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate.

Molecular Properties

Compound NameS-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate
PubChem CID135018897
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC NameS-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate
SMILESCCSC(=O)C1=CC2CCCCC2C1
InChIInChI=1S/C12H18OS/c1-2-14-12(13)11-7-9-5-3-4-6-10(9)8-11/h7,9-10H,2-6,8H2,1H3
InChIKeyWROSEDGJXCOMAF-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate?
The IUPAC name of S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate (CID 135018897) is S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate.
What is the SMILES notation for S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate?
The canonical SMILES for S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate is CCSC(=O)C1=CC2CCCCC2C1.
What is the InChIKey of S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate?
The InChIKey is WROSEDGJXCOMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-2-14-12(13)11-7-9-5-3-4-6-10(9)8-11/h7,9-10H,2-6,8H2,1H3.
What are the key properties of S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate?
S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate has a molecular weight of 210.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3a,4,5,6,7,7a-hexahydro-1H-indene-2-carbothioate is sourced from PubChem (CID 135018897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).