1-propoxy-3-sulfanylpropan-2-ol

C6H14O2S — CID 21487431

IUPAC1-propoxy-3-sulfanylpropan-2-ol
SMILESCCCOCC(O)CS
InChIInChI=1S/C6H14O2S/c1-2-3-8-4-6(7)5-9/h6-7,9H,2-5H2,1H3
InChIKeyIDDQJCWCDUYIIP-UHFFFAOYSA-N
MW150.24 g/mol
LogP0.70
Rot. Bonds5

About 1-propoxy-3-sulfanylpropan-2-ol

1-propoxy-3-sulfanylpropan-2-ol (PubChem CID 21487431) has the molecular formula C6H14O2S and a molecular weight of 150.24 g/mol. Its IUPAC name is 1-propoxy-3-sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-propoxy-3-sulfanylpropan-2-ol
PubChem CID21487431
Molecular FormulaC6H14O2S
Molecular Weight150.24 g/mol
Exact Mass150.07
IUPAC Name1-propoxy-3-sulfanylpropan-2-ol
SMILESCCCOCC(O)CS
InChIInChI=1S/C6H14O2S/c1-2-3-8-4-6(7)5-9/h6-7,9H,2-5H2,1H3
InChIKeyIDDQJCWCDUYIIP-UHFFFAOYSA-N
XLogP0.70
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-hydroxy-3-(2-hydroxy-3-propoxypropoxy)propan-2-one
CID 123606617
1-[2-[2-[2-(2-hydroxybutoxy)ethoxy]ethoxy]ethoxy]butan-2-ol
CID 12645981
3-hydroxy-4-propoxybutanamide
CID 169324241
(2-hydroxy-3-propoxypropyl)phosphonic acid
CID 174615667
3,3-dimethyl-1-propoxybutan-2-ol
CID 20658603
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
ethane;1-propoxy-3-(propylamino)propan-2-ol
CID 90907979
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
1-ethoxy-4-propoxybutan-2-ol
CID 105111761
(2S)-1-butoxy-3-chloropropan-2-ol
CID 36688277
(2R)-1-amino-3-butoxypropan-2-ol
CID 34176667

Frequently Asked Questions

What is the IUPAC name of 1-propoxy-3-sulfanylpropan-2-ol?
The IUPAC name of 1-propoxy-3-sulfanylpropan-2-ol (CID 21487431) is 1-propoxy-3-sulfanylpropan-2-ol.
What is the SMILES notation for 1-propoxy-3-sulfanylpropan-2-ol?
The canonical SMILES for 1-propoxy-3-sulfanylpropan-2-ol is CCCOCC(O)CS.
What is the InChIKey of 1-propoxy-3-sulfanylpropan-2-ol?
The InChIKey is IDDQJCWCDUYIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S/c1-2-3-8-4-6(7)5-9/h6-7,9H,2-5H2,1H3.
What are the key properties of 1-propoxy-3-sulfanylpropan-2-ol?
1-propoxy-3-sulfanylpropan-2-ol has a molecular weight of 150.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxy-3-sulfanylpropan-2-ol is sourced from PubChem (CID 21487431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).