chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane

C28H29ClS — CID 140816227

IUPACchloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane
SMILESClS(c1ccccc1)(c1ccccc1)c1ccc(C2CC3CC2C2CCCC32)cc1
InChIInChI=1S/C28H29ClS/c29-30(22-8-3-1-4-9-22,23-10-5-2-6-11-23)24-16-14-20(15-17-24)27-18-21-19-28(27)26-13-7-12-25(21)26/h1-6,8-11,14-17,21,25-28H,7,12-13,18-19H2
InChIKeyBIGNZSROZWZGJF-UHFFFAOYSA-N
MW433.06 g/mol
LogP8.66
Rot. Bonds4

About chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane

chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane (PubChem CID 140816227) has the molecular formula C28H29ClS and a molecular weight of 433.06 g/mol. Its IUPAC name is chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane.

Molecular Properties

Compound Namechloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane
PubChem CID140816227
Molecular FormulaC28H29ClS
Molecular Weight433.06 g/mol
Exact Mass432.17
IUPAC Namechloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane
SMILESClS(c1ccccc1)(c1ccccc1)c1ccc(C2CC3CC2C2CCCC32)cc1
InChIInChI=1S/C28H29ClS/c29-30(22-8-3-1-4-9-22,23-10-5-2-6-11-23)24-16-14-20(15-17-24)27-18-21-19-28(27)26-13-7-12-25(21)26/h1-6,8-11,14-17,21,25-28H,7,12-13,18-19H2
InChIKeyBIGNZSROZWZGJF-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.06
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane?
The IUPAC name of chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane (CID 140816227) is chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane.
What is the SMILES notation for chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane?
The canonical SMILES for chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane is ClS(c1ccccc1)(c1ccccc1)c1ccc(C2CC3CC2C2CCCC32)cc1.
What is the InChIKey of chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane?
The InChIKey is BIGNZSROZWZGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClS/c29-30(22-8-3-1-4-9-22,23-10-5-2-6-11-23)24-16-14-20(15-17-24)27-18-21-19-28(27)26-13-7-12-25(21)26/h1-6,8-11,14-17,21,25-28H,7,12-13,18-19H2.
What are the key properties of chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane?
chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane has a molecular weight of 433.06 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-diphenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]-λ4-sulfane is sourced from PubChem (CID 140816227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).