1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol

C13H16S — CID 143703948

IUPAC1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol
SMILESC=C1Cc2ccc(CC(C)S)cc2C1
InChIInChI=1S/C13H16S/c1-9-5-12-4-3-11(7-10(2)14)8-13(12)6-9/h3-4,8,10,14H,1,5-7H2,2H3
InChIKeyXROLTCAGXYITCQ-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.20
Rot. Bonds2

About 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol

1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol (PubChem CID 143703948) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol.

Molecular Properties

Compound Name1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol
PubChem CID143703948
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol
SMILESC=C1Cc2ccc(CC(C)S)cc2C1
InChIInChI=1S/C13H16S/c1-9-5-12-4-3-11(7-10(2)14)8-13(12)6-9/h3-4,8,10,14H,1,5-7H2,2H3
InChIKeyXROLTCAGXYITCQ-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol?
The IUPAC name of 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol (CID 143703948) is 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol.
What is the SMILES notation for 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol?
The canonical SMILES for 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol is C=C1Cc2ccc(CC(C)S)cc2C1.
What is the InChIKey of 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol?
The InChIKey is XROLTCAGXYITCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-9-5-12-4-3-11(7-10(2)14)8-13(12)6-9/h3-4,8,10,14H,1,5-7H2,2H3.
What are the key properties of 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol?
1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol has a molecular weight of 204.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidene-1,3-dihydroinden-5-yl)propane-2-thiol is sourced from PubChem (CID 143703948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).