(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol

C13H18OS — CID 11470099

IUPAC(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol
SMILESCC[C@H](/C=C/[C@@H](C)O)Sc1ccccc1
InChIInChI=1S/C13H18OS/c1-3-12(10-9-11(2)14)15-13-7-5-4-6-8-13/h4-12,14H,3H2,1-2H3/b10-9+/t11-,12-/m1/s1
InChIKeyGZOBKRJOHXRIER-CZHKVUGUSA-N
MW222.35 g/mol
LogP3.49
Rot. Bonds5

About (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol

(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol (PubChem CID 11470099) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol.

Molecular Properties

Compound Name(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol
PubChem CID11470099
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol
SMILESCC[C@H](/C=C/[C@@H](C)O)Sc1ccccc1
InChIInChI=1S/C13H18OS/c1-3-12(10-9-11(2)14)15-13-7-5-4-6-8-13/h4-12,14H,3H2,1-2H3/b10-9+/t11-,12-/m1/s1
InChIKeyGZOBKRJOHXRIER-CZHKVUGUSA-N
XLogP3.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 12812299
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(E,1R,4R)-1-phenylpent-2-ene-1,4-diol
CID 131244712
[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
CID 10632029
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
(2R,3S)-2-phenylsulfanylhex-5-en-3-ol
CID 10679903
(2S)-N-ethyl-2-phenylsulfanylpropanamide
CID 875325
pent-3-en-2-ylsulfanylbenzene
CID 71350028
(2R,3S)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919626
(2R,3R)-3-hydroxy-2-phenylsulfanylbutanal
CID 100919627
(2S)-2-(2-phenylsulfanylbutanoylamino)propanoic acid
CID 119942887

Frequently Asked Questions

What is the IUPAC name of (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol?
The IUPAC name of (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol (CID 11470099) is (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol.
What is the SMILES notation for (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol?
The canonical SMILES for (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol is CC[C@H](/C=C/[C@@H](C)O)Sc1ccccc1.
What is the InChIKey of (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol?
The InChIKey is GZOBKRJOHXRIER-CZHKVUGUSA-N. The full InChI is InChI=1S/C13H18OS/c1-3-12(10-9-11(2)14)15-13-7-5-4-6-8-13/h4-12,14H,3H2,1-2H3/b10-9+/t11-,12-/m1/s1.
What are the key properties of (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol?
(E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol has a molecular weight of 222.35 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,5R)-5-phenylsulfanylhept-3-en-2-ol is sourced from PubChem (CID 11470099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).