2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione

C13H14S2 — CID 11031819

IUPAC2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione
SMILESCC(C)(C)Sc1c(-c2ccccc2)c1=S
InChIInChI=1S/C13H14S2/c1-13(2,3)15-12-10(11(12)14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyIAPCTVOZQKSYBC-UHFFFAOYSA-N
MW234.39 g/mol
LogP4.85
Rot. Bonds2

About 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione

2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione (PubChem CID 11031819) has the molecular formula C13H14S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione.

Molecular Properties

Compound Name2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione
PubChem CID11031819
Molecular FormulaC13H14S2
Molecular Weight234.39 g/mol
Exact Mass234.05
IUPAC Name2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione
SMILESCC(C)(C)Sc1c(-c2ccccc2)c1=S
InChIInChI=1S/C13H14S2/c1-13(2,3)15-12-10(11(12)14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyIAPCTVOZQKSYBC-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
2-tert-butylsulfanyl-5-phenyl-1,3,4-oxadiazole
CID 166005373
3,11-bis(tert-butylsulfanyl)pentacyclo[11.3.0.02,4.05,9.010,12]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 13020090
2-(tert-butylsulfanylmethyl)-4,6-dichloro-5-phenylpyrimidine
CID 65431005
benzene;1,1'-biphenyl;ethane
CID 158550617
1,4-bis(tert-butylsulfanyl)benzene
CID 784937
tris(2,3,4,5,6-pentakis-phenylphenyl)alumane
CID 177448020
ethane;1,2,3,4,5-pentamethyl-6-phenylbenzene
CID 91414507
benzene;tris(1,1'-biphenyl)
CID 162155747
3,6-ditert-butyl-2-phenylphenol
CID 88520586
3,5-dimethyl-2,4,6-triphenylpyridin-1-ium
CID 100929279
1-methyl-4-phenyl-3H-pyrrole-2-thione
CID 59151237

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione?
The IUPAC name of 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione (CID 11031819) is 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione.
What is the SMILES notation for 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione?
The canonical SMILES for 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione is CC(C)(C)Sc1c(-c2ccccc2)c1=S.
What is the InChIKey of 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione?
The InChIKey is IAPCTVOZQKSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14S2/c1-13(2,3)15-12-10(11(12)14)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione?
2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione has a molecular weight of 234.39 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-3-phenylcycloprop-2-ene-1-thione is sourced from PubChem (CID 11031819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).