6-(3-hydroxypropylsulfanylmethyl)oxan-2-one

C9H16O3S — CID 143265738

IUPAC6-(3-hydroxypropylsulfanylmethyl)oxan-2-one
SMILESO=C1CCCC(CSCCCO)O1
InChIInChI=1S/C9H16O3S/c10-5-2-6-13-7-8-3-1-4-9(11)12-8/h8,10H,1-7H2
InChIKeyZFKCVORHFUFETG-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.20
Rot. Bonds5

About 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one

6-(3-hydroxypropylsulfanylmethyl)oxan-2-one (PubChem CID 143265738) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one.

Molecular Properties

Compound Name6-(3-hydroxypropylsulfanylmethyl)oxan-2-one
PubChem CID143265738
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name6-(3-hydroxypropylsulfanylmethyl)oxan-2-one
SMILESO=C1CCCC(CSCCCO)O1
InChIInChI=1S/C9H16O3S/c10-5-2-6-13-7-8-3-1-4-9(11)12-8/h8,10H,1-7H2
InChIKeyZFKCVORHFUFETG-UHFFFAOYSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate
CID 135070078
6-(2-Carboxyethylsulfanyl)-5-hydroxyhexanoic acid
CID 13745121
6-[Bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997102
(4S,6R)-6-[bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997103
3-[(6-Oxooxan-2-yl)methylsulfanyl]propanoic acid
CID 53984164
Propan-2-yl thiane-2-carboxylate
CID 80595637
6-[3-(2,3-Dihydroxypropylsulfanyl)propanoyloxy]hexanoic acid
CID 89935105
Ethyl 4-hydroxythiane-2-carboxylate
CID 139880195
3-[[(2S,4R)-4-hydroxyoxan-2-yl]methylsulfanyl]propanoic acid
CID 166850375
Methyl 6-(2-hydroxyhexylsulfanyl)hexanoate
CID 171811962
Thian-4-yl hexanoate
CID 22374053

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one?
The IUPAC name of 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one (CID 143265738) is 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one.
What is the SMILES notation for 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one?
The canonical SMILES for 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one is O=C1CCCC(CSCCCO)O1.
What is the InChIKey of 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one?
The InChIKey is ZFKCVORHFUFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c10-5-2-6-13-7-8-3-1-4-9(11)12-8/h8,10H,1-7H2.
What are the key properties of 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one?
6-(3-hydroxypropylsulfanylmethyl)oxan-2-one has a molecular weight of 204.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropylsulfanylmethyl)oxan-2-one is sourced from PubChem (CID 143265738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).