4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol

C19H30S — CID 170479325

IUPAC4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol
SMILESCC(C)c1cc(C(C)C)c(C=CCCS)c(C(C)C)c1
InChIInChI=1S/C19H30S/c1-13(2)16-11-18(14(3)4)17(9-7-8-10-20)19(12-16)15(5)6/h7,9,11-15,20H,8,10H2,1-6H3
InChIKeySFGFRBZEEQTPMF-UHFFFAOYSA-N
MW290.52 g/mol
LogP6.39
Rot. Bonds6

About 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol

4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol (PubChem CID 170479325) has the molecular formula C19H30S and a molecular weight of 290.52 g/mol. Its IUPAC name is 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol
PubChem CID170479325
Molecular FormulaC19H30S
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Name4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol
SMILESCC(C)c1cc(C(C)C)c(C=CCCS)c(C(C)C)c1
InChIInChI=1S/C19H30S/c1-13(2)16-11-18(14(3)4)17(9-7-8-10-20)19(12-16)15(5)6/h7,9,11-15,20H,8,10H2,1-6H3
InChIKeySFGFRBZEEQTPMF-UHFFFAOYSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2,4,6-tri(propan-2-yl)phenyl]but-3-enamide
CID 170798906
4-(4-propan-2-ylphenyl)but-3-ene-1-thiol
CID 170478133
1-methyl-2-[(Z)-4-methylpent-1-enyl]-3,5-di(propan-2-yl)benzene
CID 159400113
2-ethenyl-1,3,5-tri(propan-2-yl)benzene
CID 12920624
2-but-1-enyl-5-methyl-1,3-di(propan-2-yl)benzene
CID 91017213
4-(2,6-diethyl-4-methylphenyl)but-3-ene-1-thiol
CID 170478813
4-[2,6-di(propan-2-yl)phenyl]but-3-en-1-ol
CID 170477366
[(E)-pent-1-enyl]-[2,4,6-tri(propan-2-yl)phenyl]iodanium
CID 122375441
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
2-[(E)-3-phenylprop-2-enyl]-1,3,5-tri(propan-2-yl)benzene
CID 102406113
9H-fluoren-9-ylmethyl N-[3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enyl]carbamate
CID 169470557

Frequently Asked Questions

What is the IUPAC name of 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol (CID 170479325) is 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol is CC(C)c1cc(C(C)C)c(C=CCCS)c(C(C)C)c1.
What is the InChIKey of 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol?
The InChIKey is SFGFRBZEEQTPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30S/c1-13(2)16-11-18(14(3)4)17(9-7-8-10-20)19(12-16)15(5)6/h7,9,11-15,20H,8,10H2,1-6H3.
What are the key properties of 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol?
4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol has a molecular weight of 290.52 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170479325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).