(2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol

C15H30O2S — CID 134896567

IUPAC(2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol
SMILESC=C[C@@H](CCCCCC)[C@H](CO)S(=O)C(C)(C)C
InChIInChI=1S/C15H30O2S/c1-6-8-9-10-11-13(7-2)14(12-16)18(17)15(3,4)5/h7,13-14,16H,2,6,8-12H2,1,3-5H3/t13-,14-,18?/m0/s1
InChIKeyHJDQTPRWCFAMIE-QPKCZYJBSA-N
MW274.47 g/mol
LogP3.67
Rot. Bonds9

About (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol

(2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol (PubChem CID 134896567) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol.

Molecular Properties

Compound Name(2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol
PubChem CID134896567
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC Name(2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol
SMILESC=C[C@@H](CCCCCC)[C@H](CO)S(=O)C(C)(C)C
InChIInChI=1S/C15H30O2S/c1-6-8-9-10-11-13(7-2)14(12-16)18(17)15(3,4)5/h7,13-14,16H,2,6,8-12H2,1,3-5H3/t13-,14-,18?/m0/s1
InChIKeyHJDQTPRWCFAMIE-QPKCZYJBSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Thian-2-yl)hex-5-en-1-ol
CID 56975610
2-(6-Hexylsulfanylhexyl)hexadec-10-en-1-ol
CID 123531369
2-(2-decyl-3H-thiophen-2-yl)ethanol
CID 140241406
2,2-Dimethyl-5-(1-oxo-2,3-dihydrothiophen-2-yl)pentan-1-ol
CID 141053059
2,2-Dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol
CID 141053073
3-Hexyl-2,3-dihydrothiophen-2-ol
CID 143882626
(4R,5R,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162455753
(4S,5R,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162455779
(4R,5S,7S)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162456027
(4S,5S,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162456050
(4R,5R,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162456064
(4S,5R,7R)-9-hydroxy-4,7-dimethylnon-1-ene-5-sulfinate
CID 162456362

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol?
The IUPAC name of (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol (CID 134896567) is (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol.
What is the SMILES notation for (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol?
The canonical SMILES for (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol is C=C[C@@H](CCCCCC)[C@H](CO)S(=O)C(C)(C)C.
What is the InChIKey of (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol?
The InChIKey is HJDQTPRWCFAMIE-QPKCZYJBSA-N. The full InChI is InChI=1S/C15H30O2S/c1-6-8-9-10-11-13(7-2)14(12-16)18(17)15(3,4)5/h7,13-14,16H,2,6,8-12H2,1,3-5H3/t13-,14-,18?/m0/s1.
What are the key properties of (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol?
(2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol has a molecular weight of 274.47 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol is sourced from PubChem (CID 134896567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).