(3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one

C11H22O2S — CID 135006735

IUPAC(3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one
SMILESCCCCS[C@@H](C(C)=O)[C@H](O)CCC
InChIInChI=1S/C11H22O2S/c1-4-6-8-14-11(9(3)12)10(13)7-5-2/h10-11,13H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeySZUQAWAISAMJJN-MNOVXSKESA-N
MW218.36 g/mol
LogP2.64
Rot. Bonds8

About (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one

(3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one (PubChem CID 135006735) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one
PubChem CID135006735
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name(3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one
SMILESCCCCS[C@@H](C(C)=O)[C@H](O)CCC
InChIInChI=1S/C11H22O2S/c1-4-6-8-14-11(9(3)12)10(13)7-5-2/h10-11,13H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeySZUQAWAISAMJJN-MNOVXSKESA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Ethylthio-4-hydroxy-2-heptanone
CID 23183284
S-ethyl (3R)-3-hydroxynonanethioate
CID 11009449
S-tert-butyl (3S)-3-hydroxyhexanethioate
CID 134979110
S-(3-ethylpentan-3-yl) (3S)-3-hydroxyhexanethioate
CID 134979144
S-ethyl (3R)-3-hydroxyheptanethioate
CID 134992690
1-Hexylsulfanyl-5-hydroxypentan-3-one
CID 19437499
S-ethyl 3-hydroxydodecanethioate
CID 19922592
S-(2-hydroxybutyl) octanethioate
CID 22965530
2-Hydroxy-1-octylsulfanyltridecan-4-one
CID 57234152
7-(2-Hydroxy-3-methylsulfanylpropyl)sulfanylcarbonylsulfanylheptan-2-one
CID 59205543
6-Ethylsulfanyl-4-hydroxyhexan-3-one
CID 88925738
3-Hydroxy-6,6-bis(methylsulfanyl)hexanal
CID 88925739

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one?
The IUPAC name of (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one (CID 135006735) is (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one.
What is the SMILES notation for (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one?
The canonical SMILES for (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one is CCCCS[C@@H](C(C)=O)[C@H](O)CCC.
What is the InChIKey of (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one?
The InChIKey is SZUQAWAISAMJJN-MNOVXSKESA-N. The full InChI is InChI=1S/C11H22O2S/c1-4-6-8-14-11(9(3)12)10(13)7-5-2/h10-11,13H,4-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one?
(3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one has a molecular weight of 218.36 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-butylsulfanyl-4-hydroxyheptan-2-one is sourced from PubChem (CID 135006735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).