3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol

C19H25ClS — CID 145411013

IUPAC3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol
SMILESC=CC1=C(S)c2ccc(Cl)cc2C1(CCCC)CCCC
InChIInChI=1S/C19H25ClS/c1-4-7-11-19(12-8-5-2)16(6-3)18(21)15-10-9-14(20)13-17(15)19/h6,9-10,13,21H,3-5,7-8,11-12H2,1-2H3
InChIKeyUJVNURWLGYBMNP-UHFFFAOYSA-N
MW320.93 g/mol
LogP6.80
Rot. Bonds7

About 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol

3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol (PubChem CID 145411013) has the molecular formula C19H25ClS and a molecular weight of 320.93 g/mol. Its IUPAC name is 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol.

Molecular Properties

Compound Name3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol
PubChem CID145411013
Molecular FormulaC19H25ClS
Molecular Weight320.93 g/mol
Exact Mass320.14
IUPAC Name3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol
SMILESC=CC1=C(S)c2ccc(Cl)cc2C1(CCCC)CCCC
InChIInChI=1S/C19H25ClS/c1-4-7-11-19(12-8-5-2)16(6-3)18(21)15-10-9-14(20)13-17(15)19/h6,9-10,13,21H,3-5,7-8,11-12H2,1-2H3
InChIKeyUJVNURWLGYBMNP-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.93
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol?
The IUPAC name of 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol (CID 145411013) is 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol.
What is the SMILES notation for 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol?
The canonical SMILES for 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol is C=CC1=C(S)c2ccc(Cl)cc2C1(CCCC)CCCC.
What is the InChIKey of 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol?
The InChIKey is UJVNURWLGYBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClS/c1-4-7-11-19(12-8-5-2)16(6-3)18(21)15-10-9-14(20)13-17(15)19/h6,9-10,13,21H,3-5,7-8,11-12H2,1-2H3.
What are the key properties of 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol?
3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol has a molecular weight of 320.93 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-5-chloro-2-ethenylindene-1-thiol is sourced from PubChem (CID 145411013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).