(3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol

C17H26OSSi — CID 101124004

IUPAC(3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol
SMILESCCC[C@H](O)[C@@H](C#C[Si](C)(C)C)CSc1ccccc1
InChIInChI=1S/C17H26OSSi/c1-5-9-17(18)15(12-13-20(2,3)4)14-19-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,14H2,1-4H3/t15-,17-/m0/s1
InChIKeyRWLLRTPXRWRSPE-RDJZCZTQSA-N
MW306.55 g/mol
LogP4.44
Rot. Bonds6

About (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol

(3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol (PubChem CID 101124004) has the molecular formula C17H26OSSi and a molecular weight of 306.55 g/mol. Its IUPAC name is (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol
PubChem CID101124004
Molecular FormulaC17H26OSSi
Molecular Weight306.55 g/mol
Exact Mass306.15
IUPAC Name(3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol
SMILESCCC[C@H](O)[C@@H](C#C[Si](C)(C)C)CSc1ccccc1
InChIInChI=1S/C17H26OSSi/c1-5-9-17(18)15(12-13-20(2,3)4)14-19-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,14H2,1-4H3/t15-,17-/m0/s1
InChIKeyRWLLRTPXRWRSPE-RDJZCZTQSA-N
XLogP4.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 15440583
(2R,3R)-1-phenylmethoxy-3-(phenylsulfanylmethyl)-5-trimethylsilylpent-4-yn-2-ol
CID 101124008
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974
trimethyl-[(3R)-3-phenylhept-1-ynyl]silane
CID 102389836
1-phenylsulfanylundecan-2-ol
CID 65142065
(2S,3R)-2-phenylsulfanyl-1-trimethylsilyloxyhexan-3-ol
CID 10891872
(4E)-4-benzylidene-7-phenylsulfanyl-1-trimethylsilylhepta-1,5-diyn-3-ol
CID 10904910
(3R)-3-amino-1,4-bis(phenylsulfanyl)butan-2-ol
CID 54276659
2-bromohexylsulfanylbenzene
CID 15892245
1-(3,5-dimethylphenyl)-2-phenylsulfanylethanol
CID 65142018
1-(4-ethylphenyl)-2-phenylsulfanylethanol
CID 4786904
(4S,5R)-5-phenylsulfanyldodec-7-yn-4-ol
CID 101124003

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol?
The IUPAC name of (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol (CID 101124004) is (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol.
What is the SMILES notation for (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol?
The canonical SMILES for (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol is CCC[C@H](O)[C@@H](C#C[Si](C)(C)C)CSc1ccccc1.
What is the InChIKey of (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol?
The InChIKey is RWLLRTPXRWRSPE-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H26OSSi/c1-5-9-17(18)15(12-13-20(2,3)4)14-19-16-10-7-6-8-11-16/h6-8,10-11,15,17-18H,5,9,14H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol?
(3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol has a molecular weight of 306.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilylhept-1-yn-4-ol is sourced from PubChem (CID 101124004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).