S-butyl 2,3-dihydro-1H-indene-1-carbothioate

C14H18OS — CID 168875653

IUPACS-butyl 2,3-dihydro-1H-indene-1-carbothioate
SMILESCCCCSC(=O)C1CCc2ccccc21
InChIInChI=1S/C14H18OS/c1-2-3-10-16-14(15)13-9-8-11-6-4-5-7-12(11)13/h4-7,13H,2-3,8-10H2,1H3
InChIKeyVUOCFIIGQXPOFR-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.78
Rot. Bonds4

About S-butyl 2,3-dihydro-1H-indene-1-carbothioate

S-butyl 2,3-dihydro-1H-indene-1-carbothioate (PubChem CID 168875653) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is S-butyl 2,3-dihydro-1H-indene-1-carbothioate.

Molecular Properties

Compound NameS-butyl 2,3-dihydro-1H-indene-1-carbothioate
PubChem CID168875653
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC NameS-butyl 2,3-dihydro-1H-indene-1-carbothioate
SMILESCCCCSC(=O)C1CCc2ccccc21
InChIInChI=1S/C14H18OS/c1-2-3-10-16-14(15)13-9-8-11-6-4-5-7-12(11)13/h4-7,13H,2-3,8-10H2,1H3
InChIKeyVUOCFIIGQXPOFR-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.78
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 2,3-dihydro-1H-indene-1-carbothioate?
The IUPAC name of S-butyl 2,3-dihydro-1H-indene-1-carbothioate (CID 168875653) is S-butyl 2,3-dihydro-1H-indene-1-carbothioate.
What is the SMILES notation for S-butyl 2,3-dihydro-1H-indene-1-carbothioate?
The canonical SMILES for S-butyl 2,3-dihydro-1H-indene-1-carbothioate is CCCCSC(=O)C1CCc2ccccc21.
What is the InChIKey of S-butyl 2,3-dihydro-1H-indene-1-carbothioate?
The InChIKey is VUOCFIIGQXPOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-2-3-10-16-14(15)13-9-8-11-6-4-5-7-12(11)13/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of S-butyl 2,3-dihydro-1H-indene-1-carbothioate?
S-butyl 2,3-dihydro-1H-indene-1-carbothioate has a molecular weight of 234.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2,3-dihydro-1H-indene-1-carbothioate is sourced from PubChem (CID 168875653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).