1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol

C30H31NOS2 — CID 123578488

IUPAC1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol
SMILESCC(C)c1ccccc1SCC(O)c1cccc(CSc2ccccc2Nc2ccccc2)c1
InChIInChI=1S/C30H31NOS2/c1-22(2)26-15-6-8-17-29(26)34-21-28(32)24-12-10-11-23(19-24)20-33-30-18-9-7-16-27(30)31-25-13-4-3-5-14-25/h3-19,22,28,31-32H,20-21H2,1-2H3
InChIKeyZYLKRSNLBBVIKN-UHFFFAOYSA-N
MW485.72 g/mol
LogP8.67
Rot. Bonds10

About 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol

1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol (PubChem CID 123578488) has the molecular formula C30H31NOS2 and a molecular weight of 485.72 g/mol. Its IUPAC name is 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol.

Molecular Properties

Compound Name1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol
PubChem CID123578488
Molecular FormulaC30H31NOS2
Molecular Weight485.72 g/mol
Exact Mass485.18
IUPAC Name1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol
SMILESCC(C)c1ccccc1SCC(O)c1cccc(CSc2ccccc2Nc2ccccc2)c1
InChIInChI=1S/C30H31NOS2/c1-22(2)26-15-6-8-17-29(26)34-21-28(32)24-12-10-11-23(19-24)20-33-30-18-9-7-16-27(30)31-25-13-4-3-5-14-25/h3-19,22,28,31-32H,20-21H2,1-2H3
InChIKeyZYLKRSNLBBVIKN-UHFFFAOYSA-N
XLogP8.67
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol?
The IUPAC name of 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol (CID 123578488) is 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol.
What is the SMILES notation for 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol?
The canonical SMILES for 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol is CC(C)c1ccccc1SCC(O)c1cccc(CSc2ccccc2Nc2ccccc2)c1.
What is the InChIKey of 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol?
The InChIKey is ZYLKRSNLBBVIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NOS2/c1-22(2)26-15-6-8-17-29(26)34-21-28(32)24-12-10-11-23(19-24)20-33-30-18-9-7-16-27(30)31-25-13-4-3-5-14-25/h3-19,22,28,31-32H,20-21H2,1-2H3.
What are the key properties of 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol?
1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol has a molecular weight of 485.72 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-anilinophenyl)sulfanylmethyl]phenyl]-2-(2-propan-2-ylphenyl)sulfanylethanol is sourced from PubChem (CID 123578488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).