4-(4-propan-2-ylphenyl)but-3-ene-1-thiol

C13H18S — CID 170478133

IUPAC4-(4-propan-2-ylphenyl)but-3-ene-1-thiol
SMILESCC(C)c1ccc(C=CCCS)cc1
InChIInChI=1S/C13H18S/c1-11(2)13-8-6-12(7-9-13)5-3-4-10-14/h3,5-9,11,14H,4,10H2,1-2H3
InChIKeyNYELXMNPCOUDIN-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.14
Rot. Bonds4

About 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol

4-(4-propan-2-ylphenyl)but-3-ene-1-thiol (PubChem CID 170478133) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-propan-2-ylphenyl)but-3-ene-1-thiol
PubChem CID170478133
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name4-(4-propan-2-ylphenyl)but-3-ene-1-thiol
SMILESCC(C)c1ccc(C=CCCS)cc1
InChIInChI=1S/C13H18S/c1-11(2)13-8-6-12(7-9-13)5-3-4-10-14/h3,5-9,11,14H,4,10H2,1-2H3
InChIKeyNYELXMNPCOUDIN-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.14
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

(E)-4-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 39238179
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
O-[(E)-4-(4-propan-2-ylphenyl)but-3-enyl]hydroxylamine
CID 95439106
N-ethyl-4-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 79592046
4-[4-(methylamino)phenyl]but-3-ene-1-thiol
CID 170478038
4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ene-1-thiol
CID 170479325
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717
1-(2-phenylethenyl)-4-propan-2-ylbenzene
CID 53397765
4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol
CID 170477762
4-[4-(2-methoxyethoxy)phenyl]but-3-ene-1-thiol
CID 170478872
4-(4-hexylphenyl)but-3-ene-1-thiol
CID 170479144
N-[3-(4-propan-2-ylphenyl)prop-2-enyl]cyclopropanamine
CID 79348162

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol (CID 170478133) is 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol is CC(C)c1ccc(C=CCCS)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol?
The InChIKey is NYELXMNPCOUDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-11(2)13-8-6-12(7-9-13)5-3-4-10-14/h3,5-9,11,14H,4,10H2,1-2H3.
What are the key properties of 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol?
4-(4-propan-2-ylphenyl)but-3-ene-1-thiol has a molecular weight of 206.35 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).