S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate

C12H22O4S — CID 142742041

IUPACS-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate
SMILESCCCCC(O)C(=O)SC(=O)C(O)CCCC
InChIInChI=1S/C12H22O4S/c1-3-5-7-9(13)11(15)17-12(16)10(14)8-6-4-2/h9-10,13-14H,3-8H2,1-2H3
InChIKeyFURYAIGHHYRFCT-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.88
Rot. Bonds8

About S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate

S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate (PubChem CID 142742041) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate.

Molecular Properties

Compound NameS-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate
PubChem CID142742041
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC NameS-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate
SMILESCCCCC(O)C(=O)SC(=O)C(O)CCCC
InChIInChI=1S/C12H22O4S/c1-3-5-7-9(13)11(15)17-12(16)10(14)8-6-4-2/h9-10,13-14H,3-8H2,1-2H3
InChIKeyFURYAIGHHYRFCT-UHFFFAOYSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxyhexanoic acid
CID 6995511
carbonic acid;2-hydroxyhexanoic acid
CID 160541051
ethane;2-hydroxyhexanoic acid
CID 20976061
magnesium bis(2-hydroxyhexanoate)
CID 139844837
2-hydroxyheptanoic acid
CID 2750949
N-fluoro-2-hydroxyhexanamide
CID 174941191
(E)-5-hydroxy-4-methylnon-3-en-2-one
CID 87291496
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxyheptanoate
CID 7054559
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
3-hydroxydecan-2-one
CID 12524096

Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate?
The IUPAC name of S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate (CID 142742041) is S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate.
What is the SMILES notation for S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate?
The canonical SMILES for S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate is CCCCC(O)C(=O)SC(=O)C(O)CCCC.
What is the InChIKey of S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate?
The InChIKey is FURYAIGHHYRFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-3-5-7-9(13)11(15)17-12(16)10(14)8-6-4-2/h9-10,13-14H,3-8H2,1-2H3.
What are the key properties of S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate?
S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate has a molecular weight of 262.37 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyhexanoyl) 2-hydroxyhexanethioate is sourced from PubChem (CID 142742041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).