1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane

C17H28OS — CID 145234037

IUPAC1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane
SMILESCC(C)c1ccc(CC2CCCC2)cc1.CCSO
InChIInChI=1S/C15H22.C2H6OS/c1-12(2)15-9-7-14(8-10-15)11-13-5-3-4-6-13;1-2-4-3/h7-10,12-13H,3-6,11H2,1-2H3;3H,2H2,1H3
InChIKeyUPDYJRDWJIEGFK-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.76
Rot. Bonds4

About 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane

1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane (PubChem CID 145234037) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane
PubChem CID145234037
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane
SMILESCC(C)c1ccc(CC2CCCC2)cc1.CCSO
InChIInChI=1S/C15H22.C2H6OS/c1-12(2)15-9-7-14(8-10-15)11-13-5-3-4-6-13;1-2-4-3/h7-10,12-13H,3-6,11H2,1-2H3;3H,2H2,1H3
InChIKeyUPDYJRDWJIEGFK-UHFFFAOYSA-N
XLogP5.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.76
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-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane?
The IUPAC name of 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane (CID 145234037) is 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane.
What is the SMILES notation for 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane?
The canonical SMILES for 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane is CC(C)c1ccc(CC2CCCC2)cc1.CCSO.
What is the InChIKey of 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane?
The InChIKey is UPDYJRDWJIEGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22.C2H6OS/c1-12(2)15-9-7-14(8-10-15)11-13-5-3-4-6-13;1-2-4-3/h7-10,12-13H,3-6,11H2,1-2H3;3H,2H2,1H3.
What are the key properties of 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane?
1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane has a molecular weight of 280.48 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-4-propan-2-ylbenzene;hydroxysulfanylethane is sourced from PubChem (CID 145234037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).