(2S,3S)-2-pentyl-3-phenylsulfanyloxane

C16H24OS — CID 162514462

IUPAC(2S,3S)-2-pentyl-3-phenylsulfanyloxane
SMILESCCCCC[C@@H]1OCCC[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H24OS/c1-2-3-5-11-15-16(12-8-13-17-15)18-14-9-6-4-7-10-14/h4,6-7,9-10,15-16H,2-3,5,8,11-13H2,1H3/t15-,16-/m0/s1
InChIKeyVXYWUOQKPCGROD-HOTGVXAUSA-N
MW264.43 g/mol
LogP4.91
Rot. Bonds6

About (2S,3S)-2-pentyl-3-phenylsulfanyloxane

(2S,3S)-2-pentyl-3-phenylsulfanyloxane (PubChem CID 162514462) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is (2S,3S)-2-pentyl-3-phenylsulfanyloxane.

Molecular Properties

Compound Name(2S,3S)-2-pentyl-3-phenylsulfanyloxane
PubChem CID162514462
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name(2S,3S)-2-pentyl-3-phenylsulfanyloxane
SMILESCCCCC[C@@H]1OCCC[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H24OS/c1-2-3-5-11-15-16(12-8-13-17-15)18-14-9-6-4-7-10-14/h4,6-7,9-10,15-16H,2-3,5,8,11-13H2,1H3/t15-,16-/m0/s1
InChIKeyVXYWUOQKPCGROD-HOTGVXAUSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-pentyl-3-phenylsulfanyloxane?
The IUPAC name of (2S,3S)-2-pentyl-3-phenylsulfanyloxane (CID 162514462) is (2S,3S)-2-pentyl-3-phenylsulfanyloxane.
What is the SMILES notation for (2S,3S)-2-pentyl-3-phenylsulfanyloxane?
The canonical SMILES for (2S,3S)-2-pentyl-3-phenylsulfanyloxane is CCCCC[C@@H]1OCCC[C@@H]1Sc1ccccc1.
What is the InChIKey of (2S,3S)-2-pentyl-3-phenylsulfanyloxane?
The InChIKey is VXYWUOQKPCGROD-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H24OS/c1-2-3-5-11-15-16(12-8-13-17-15)18-14-9-6-4-7-10-14/h4,6-7,9-10,15-16H,2-3,5,8,11-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-pentyl-3-phenylsulfanyloxane?
(2S,3S)-2-pentyl-3-phenylsulfanyloxane has a molecular weight of 264.43 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-pentyl-3-phenylsulfanyloxane is sourced from PubChem (CID 162514462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).