(4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol

C16H30OS — CID 18988213

IUPAC(4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol
SMILESCCCCCC1=C(CCCCC)CC(CO)SC1
InChIInChI=1S/C16H30OS/c1-3-5-7-9-14-11-16(12-17)18-13-15(14)10-8-6-4-2/h16-17H,3-13H2,1-2H3
InChIKeyDZOUMQWAHKHUET-UHFFFAOYSA-N
MW270.48 g/mol
LogP4.94
Rot. Bonds9

About (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol

(4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol (PubChem CID 18988213) has the molecular formula C16H30OS and a molecular weight of 270.48 g/mol. Its IUPAC name is (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol.

Molecular Properties

Compound Name(4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol
PubChem CID18988213
Molecular FormulaC16H30OS
Molecular Weight270.48 g/mol
Exact Mass270.20
IUPAC Name(4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol
SMILESCCCCCC1=C(CCCCC)CC(CO)SC1
InChIInChI=1S/C16H30OS/c1-3-5-7-9-14-11-16(12-17)18-13-15(14)10-8-6-4-2/h16-17H,3-13H2,1-2H3
InChIKeyDZOUMQWAHKHUET-UHFFFAOYSA-N
XLogP4.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol?
The IUPAC name of (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol (CID 18988213) is (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol.
What is the SMILES notation for (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol?
The canonical SMILES for (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol is CCCCCC1=C(CCCCC)CC(CO)SC1.
What is the InChIKey of (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol?
The InChIKey is DZOUMQWAHKHUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30OS/c1-3-5-7-9-14-11-16(12-17)18-13-15(14)10-8-6-4-2/h16-17H,3-13H2,1-2H3.
What are the key properties of (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol?
(4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol has a molecular weight of 270.48 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dipentyl-3,6-dihydro-2H-thiopyran-2-yl)methanol is sourced from PubChem (CID 18988213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).