1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol

C30H38S2 — CID 88947579

IUPAC1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol
SMILESCCCC(S)CC(c1ccccc1)c1cccc(C(CC(S)CCC)c2ccccc2)c1
InChIInChI=1S/C30H38S2/c1-3-12-27(31)21-29(23-14-7-5-8-15-23)25-18-11-19-26(20-25)30(22-28(32)13-4-2)24-16-9-6-10-17-24/h5-11,14-20,27-32H,3-4,12-13,21-22H2,1-2H3
InChIKeyBYIAGMQAJJPVBQ-UHFFFAOYSA-N
MW462.77 g/mol
LogP8.93
Rot. Bonds12

About 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol

1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol (PubChem CID 88947579) has the molecular formula C30H38S2 and a molecular weight of 462.77 g/mol. Its IUPAC name is 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol.

Molecular Properties

Compound Name1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol
PubChem CID88947579
Molecular FormulaC30H38S2
Molecular Weight462.77 g/mol
Exact Mass462.24
IUPAC Name1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol
SMILESCCCC(S)CC(c1ccccc1)c1cccc(C(CC(S)CCC)c2ccccc2)c1
InChIInChI=1S/C30H38S2/c1-3-12-27(31)21-29(23-14-7-5-8-15-23)25-18-11-19-26(20-25)30(22-28(32)13-4-2)24-16-9-6-10-17-24/h5-11,14-20,27-32H,3-4,12-13,21-22H2,1-2H3
InChIKeyBYIAGMQAJJPVBQ-UHFFFAOYSA-N
XLogP8.93
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol?
The IUPAC name of 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol (CID 88947579) is 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol.
What is the SMILES notation for 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol?
The canonical SMILES for 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol is CCCC(S)CC(c1ccccc1)c1cccc(C(CC(S)CCC)c2ccccc2)c1.
What is the InChIKey of 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol?
The InChIKey is BYIAGMQAJJPVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38S2/c1-3-12-27(31)21-29(23-14-7-5-8-15-23)25-18-11-19-26(20-25)30(22-28(32)13-4-2)24-16-9-6-10-17-24/h5-11,14-20,27-32H,3-4,12-13,21-22H2,1-2H3.
What are the key properties of 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol?
1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol has a molecular weight of 462.77 g/mol, XLogP of 8.93, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-[3-(1-phenyl-3-sulfanylhexyl)phenyl]hexane-3-thiol is sourced from PubChem (CID 88947579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).