4-methoxy-2-(sulfanylmethyl)butan-1-ol

C6H14O2S — CID 117236943

IUPAC4-methoxy-2-(sulfanylmethyl)butan-1-ol
SMILESCOCCC(CO)CS
InChIInChI=1S/C6H14O2S/c1-8-3-2-6(4-7)5-9/h6-7,9H,2-5H2,1H3
InChIKeyPGAXVUWKAKVAGM-UHFFFAOYSA-N
MW150.24 g/mol
LogP0.56
Rot. Bonds5

About 4-methoxy-2-(sulfanylmethyl)butan-1-ol

4-methoxy-2-(sulfanylmethyl)butan-1-ol (PubChem CID 117236943) has the molecular formula C6H14O2S and a molecular weight of 150.24 g/mol. Its IUPAC name is 4-methoxy-2-(sulfanylmethyl)butan-1-ol.

Molecular Properties

Compound Name4-methoxy-2-(sulfanylmethyl)butan-1-ol
PubChem CID117236943
Molecular FormulaC6H14O2S
Molecular Weight150.24 g/mol
Exact Mass150.07
IUPAC Name4-methoxy-2-(sulfanylmethyl)butan-1-ol
SMILESCOCCC(CO)CS
InChIInChI=1S/C6H14O2S/c1-8-3-2-6(4-7)5-9/h6-7,9H,2-5H2,1H3
InChIKeyPGAXVUWKAKVAGM-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-methoxybutan-1-ol
CID 66058779
2-(aminomethyl)-4-methoxybutan-1-ol
CID 63216338
2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185077
(2R)-2-ethyl-5-methoxypentan-1-ol
CID 59157920
2-ethyl-5-methoxypentan-1-ol
CID 66059836
2-[(cyclopentylamino)methyl]-4-methoxybutan-1-ol
CID 117236803
4-methoxy-2-(morpholin-4-ylmethyl)butan-1-ol
CID 117236832
5-methoxy-2-propylpentan-1-ol
CID 66060260
4-methoxy-2-[(4-methylphenoxy)methyl]butan-1-ol
CID 117236908
[2-(hydroxymethyl)-3-methoxypropyl]azanium
CID 163541121
2-(2-propan-2-yloxyethyl)propane-1,3-diol
CID 79450702
1,2-dimethoxyethane;propane-1,2-diol
CID 87359366

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(sulfanylmethyl)butan-1-ol?
The IUPAC name of 4-methoxy-2-(sulfanylmethyl)butan-1-ol (CID 117236943) is 4-methoxy-2-(sulfanylmethyl)butan-1-ol.
What is the SMILES notation for 4-methoxy-2-(sulfanylmethyl)butan-1-ol?
The canonical SMILES for 4-methoxy-2-(sulfanylmethyl)butan-1-ol is COCCC(CO)CS.
What is the InChIKey of 4-methoxy-2-(sulfanylmethyl)butan-1-ol?
The InChIKey is PGAXVUWKAKVAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2S/c1-8-3-2-6(4-7)5-9/h6-7,9H,2-5H2,1H3.
What are the key properties of 4-methoxy-2-(sulfanylmethyl)butan-1-ol?
4-methoxy-2-(sulfanylmethyl)butan-1-ol has a molecular weight of 150.24 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(sulfanylmethyl)butan-1-ol is sourced from PubChem (CID 117236943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).