1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene

C16H18OS — CID 156753830

IUPAC1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene
SMILESCCc1ccc(-c2ccc(CCSO)cc2)cc1
InChIInChI=1S/C16H18OS/c1-2-13-3-7-15(8-4-13)16-9-5-14(6-10-16)11-12-18-17/h3-10,17H,2,11-12H2,1H3
InChIKeyOGYPNRCMTXXGDZ-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.66
Rot. Bonds5

About 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene

1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene (PubChem CID 156753830) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene
PubChem CID156753830
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene
SMILESCCc1ccc(-c2ccc(CCSO)cc2)cc1
InChIInChI=1S/C16H18OS/c1-2-13-3-7-15(8-4-13)16-9-5-14(6-10-16)11-12-18-17/h3-10,17H,2,11-12H2,1H3
InChIKeyOGYPNRCMTXXGDZ-UHFFFAOYSA-N
XLogP4.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene?
The IUPAC name of 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene (CID 156753830) is 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene.
What is the SMILES notation for 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene?
The canonical SMILES for 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene is CCc1ccc(-c2ccc(CCSO)cc2)cc1.
What is the InChIKey of 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene?
The InChIKey is OGYPNRCMTXXGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-2-13-3-7-15(8-4-13)16-9-5-14(6-10-16)11-12-18-17/h3-10,17H,2,11-12H2,1H3.
What are the key properties of 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene?
1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene has a molecular weight of 258.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-(2-hydroxysulfanylethyl)phenyl]benzene is sourced from PubChem (CID 156753830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).