(1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol

C20H30S — CID 143323043

IUPAC(1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol
SMILESC=C/C(C)=C(\S)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H30S/c1-9-15(8)20(21)19-17(13(4)5)10-16(12(2)3)11-18(19)14(6)7/h9-14,21H,1H2,2-8H3/b20-15-
InChIKeyYUCIZQFUEZUWCL-HKWRFOASSA-N
MW302.53 g/mol
LogP6.90
Rot. Bonds5

About (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol

(1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol (PubChem CID 143323043) has the molecular formula C20H30S and a molecular weight of 302.53 g/mol. Its IUPAC name is (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol
PubChem CID143323043
Molecular FormulaC20H30S
Molecular Weight302.53 g/mol
Exact Mass302.21
IUPAC Name(1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol
SMILESC=C/C(C)=C(\S)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H30S/c1-9-15(8)20(21)19-17(13(4)5)10-16(12(2)3)11-18(19)14(6)7/h9-14,21H,1H2,2-8H3/b20-15-
InChIKeyYUCIZQFUEZUWCL-HKWRFOASSA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol?
The IUPAC name of (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol (CID 143323043) is (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol?
The canonical SMILES for (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol is C=C/C(C)=C(\S)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol?
The InChIKey is YUCIZQFUEZUWCL-HKWRFOASSA-N. The full InChI is InChI=1S/C20H30S/c1-9-15(8)20(21)19-17(13(4)5)10-16(12(2)3)11-18(19)14(6)7/h9-14,21H,1H2,2-8H3/b20-15-.
What are the key properties of (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol?
(1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol has a molecular weight of 302.53 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol is sourced from PubChem (CID 143323043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).