4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol

C27H31IS — CID 118920741

IUPAC4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol
SMILESCC(C)(I)c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C27H31IS/c1-25(2,21-11-13-23(14-12-21)27(5,6)28)19-7-9-20(10-8-19)26(3,4)22-15-17-24(29)18-16-22/h7-18,29H,1-6H3
InChIKeyMSWTYRLJEZNQCV-UHFFFAOYSA-N
MW514.52 g/mol
LogP8.30
Rot. Bonds5

About 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol

4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol (PubChem CID 118920741) has the molecular formula C27H31IS and a molecular weight of 514.52 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol.

Molecular Properties

Compound Name4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol
PubChem CID118920741
Molecular FormulaC27H31IS
Molecular Weight514.52 g/mol
Exact Mass514.12
IUPAC Name4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol
SMILESCC(C)(I)c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C27H31IS/c1-25(2,21-11-13-23(14-12-21)27(5,6)28)19-7-9-20(10-8-19)26(3,4)22-15-17-24(29)18-16-22/h7-18,29H,1-6H3
InChIKeyMSWTYRLJEZNQCV-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol?
The IUPAC name of 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol (CID 118920741) is 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol.
What is the SMILES notation for 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol?
The canonical SMILES for 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol is CC(C)(I)c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccc(S)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol?
The InChIKey is MSWTYRLJEZNQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31IS/c1-25(2,21-11-13-23(14-12-21)27(5,6)28)19-7-9-20(10-8-19)26(3,4)22-15-17-24(29)18-16-22/h7-18,29H,1-6H3.
What are the key properties of 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol?
4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol has a molecular weight of 514.52 g/mol, XLogP of 8.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[4-(2-iodopropan-2-yl)phenyl]propan-2-yl]phenyl]propan-2-yl]benzenethiol is sourced from PubChem (CID 118920741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).