(4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol

C18H26OS — CID 15440583

IUPAC(4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol
SMILESCCCCC#C[C@H](CSc1ccccc1)[C@H](O)CCC
InChIInChI=1S/C18H26OS/c1-3-5-6-8-12-16(18(19)11-4-2)15-20-17-13-9-7-10-14-17/h7,9-10,13-14,16,18-19H,3-6,11,15H2,1-2H3/t16-,18-/m1/s1
InChIKeyMRRVLVQBKUSHBV-SJLPKXTDSA-N
MW290.47 g/mol
LogP4.75
Rot. Bonds8

About (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol

(4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol (PubChem CID 15440583) has the molecular formula C18H26OS and a molecular weight of 290.47 g/mol. Its IUPAC name is (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol.

Molecular Properties

Compound Name(4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol
PubChem CID15440583
Molecular FormulaC18H26OS
Molecular Weight290.47 g/mol
Exact Mass290.17
IUPAC Name(4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol
SMILESCCCCC#C[C@H](CSc1ccccc1)[C@H](O)CCC
InChIInChI=1S/C18H26OS/c1-3-5-6-8-12-16(18(19)11-4-2)15-20-17-13-9-7-10-14-17/h7,9-10,13-14,16,18-19H,3-6,11,15H2,1-2H3/t16-,18-/m1/s1
InChIKeyMRRVLVQBKUSHBV-SJLPKXTDSA-N
XLogP4.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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methyl [(1S)-1-phenylhept-2-ynyl] carbonate
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1-butoxy-3-phenylsulfanylpropan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol?
The IUPAC name of (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol (CID 15440583) is (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol.
What is the SMILES notation for (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol?
The canonical SMILES for (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol is CCCCC#C[C@H](CSc1ccccc1)[C@H](O)CCC.
What is the InChIKey of (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol?
The InChIKey is MRRVLVQBKUSHBV-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H26OS/c1-3-5-6-8-12-16(18(19)11-4-2)15-20-17-13-9-7-10-14-17/h7,9-10,13-14,16,18-19H,3-6,11,15H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol?
(4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol has a molecular weight of 290.47 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol is sourced from PubChem (CID 15440583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).