5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one

C9H16O3S — CID 139617153

IUPAC5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one
SMILESO=C1OC(CCCCO)CC1CS
InChIInChI=1S/C9H16O3S/c10-4-2-1-3-8-5-7(6-13)9(11)12-8/h7-8,10,13H,1-6H2
InChIKeyKKKISYGJSJTZEC-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.01
Rot. Bonds5

About 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one

5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one (PubChem CID 139617153) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one
PubChem CID139617153
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one
SMILESO=C1OC(CCCCO)CC1CS
InChIInChI=1S/C9H16O3S/c10-4-2-1-3-8-5-7(6-13)9(11)12-8/h7-8,10,13H,1-6H2
InChIKeyKKKISYGJSJTZEC-UHFFFAOYSA-N
XLogP1.01
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-hydroxybutyl)-3-methyloxolan-2-one
CID 75152246
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
(3S,5S)-3-amino-5-butyloxolan-2-one
CID 45082203
(3S)-3-amino-5-butyloxolan-2-one
CID 23562305
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
(3R,5S)-3-heptyl-5-(iodomethyl)oxolan-2-one
CID 10990947
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
10-(7-hydroxyheptyl)oxecan-2-one
CID 141387708
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
3-chloro-5-octyloxolan-2-one
CID 3017732

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one?
The IUPAC name of 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one (CID 139617153) is 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one?
The canonical SMILES for 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one is O=C1OC(CCCCO)CC1CS.
What is the InChIKey of 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one?
The InChIKey is KKKISYGJSJTZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c10-4-2-1-3-8-5-7(6-13)9(11)12-8/h7-8,10,13H,1-6H2.
What are the key properties of 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one?
5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one has a molecular weight of 204.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 139617153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).