(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol

C18H26OS — CID 101124003

IUPAC(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol
SMILESCCCCC#CC[C@@H](Sc1ccccc1)[C@@H](O)CCC
InChIInChI=1S/C18H26OS/c1-3-5-6-7-11-15-18(17(19)12-4-2)20-16-13-9-8-10-14-16/h8-10,13-14,17-19H,3-6,12,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyQHTKWAYSGMBXNQ-ZWKOTPCHSA-N
MW290.47 g/mol
LogP4.89
Rot. Bonds8

About (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol

(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol (PubChem CID 101124003) has the molecular formula C18H26OS and a molecular weight of 290.47 g/mol. Its IUPAC name is (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol.

Molecular Properties

Compound Name(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol
PubChem CID101124003
Molecular FormulaC18H26OS
Molecular Weight290.47 g/mol
Exact Mass290.17
IUPAC Name(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol
SMILESCCCCC#CC[C@@H](Sc1ccccc1)[C@@H](O)CCC
InChIInChI=1S/C18H26OS/c1-3-5-6-7-11-15-18(17(19)12-4-2)20-16-13-9-8-10-14-16/h8-10,13-14,17-19H,3-6,12,15H2,1-2H3/t17-,18+/m0/s1
InChIKeyQHTKWAYSGMBXNQ-ZWKOTPCHSA-N
XLogP4.89
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 ≤ 54.89
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

(4R,5S)-5-(phenylsulfanylmethyl)undec-6-yn-4-ol
CID 15440583
(2S,3R)-2-hydroxy-3-phenylsulfanylheptanoic acid
CID 10682384
(2S,3R)-2-phenylsulfanyl-1-trimethylsilyloxyhexan-3-ol
CID 10891872
2-phenylsulfanylheptanoic acid
CID 57359587
(2R,3S,4S)-1-chloro-2-methyl-4-phenylsulfanylheptan-3-ol
CID 10492451
1-methoxyoct-2-ynylsulfanylbenzene
CID 10800593
2-phenylsulfanyltetradecanoic acid
CID 15555175
(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine
CID 134959711
1-phenyloct-4-yn-2-ol
CID 134857375
(2S,3R)-1-phenylmethoxy-3-phenylsulfanyl-6-trimethylsilylhex-5-yn-2-ol
CID 101124009
1-phenylhexane-2,3-diol
CID 68731092
3-phenylsulfanylbutane-1,2,4-triol
CID 54001701

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol?
The IUPAC name of (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol (CID 101124003) is (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol.
What is the SMILES notation for (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol?
The canonical SMILES for (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol is CCCCC#CC[C@@H](Sc1ccccc1)[C@@H](O)CCC.
What is the InChIKey of (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol?
The InChIKey is QHTKWAYSGMBXNQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H26OS/c1-3-5-6-7-11-15-18(17(19)12-4-2)20-16-13-9-8-10-14-16/h8-10,13-14,17-19H,3-6,12,15H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol?
(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol has a molecular weight of 290.47 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol is sourced from PubChem (CID 101124003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).