4-butoxy-1-methylsulfanylbutan-2-ol

C9H20O2S — CID 114997320

IUPAC4-butoxy-1-methylsulfanylbutan-2-ol
SMILESCCCCOCCC(O)CSC
InChIInChI=1S/C9H20O2S/c1-3-4-6-11-7-5-9(10)8-12-2/h9-10H,3-8H2,1-2H3
InChIKeyHDTIGHNCWQYZHA-UHFFFAOYSA-N
MW192.32 g/mol
LogP1.92
Rot. Bonds8

About 4-butoxy-1-methylsulfanylbutan-2-ol

4-butoxy-1-methylsulfanylbutan-2-ol (PubChem CID 114997320) has the molecular formula C9H20O2S and a molecular weight of 192.32 g/mol. Its IUPAC name is 4-butoxy-1-methylsulfanylbutan-2-ol.

Molecular Properties

Compound Name4-butoxy-1-methylsulfanylbutan-2-ol
PubChem CID114997320
Molecular FormulaC9H20O2S
Molecular Weight192.32 g/mol
Exact Mass192.12
IUPAC Name4-butoxy-1-methylsulfanylbutan-2-ol
SMILESCCCCOCCC(O)CSC
InChIInChI=1S/C9H20O2S/c1-3-4-6-11-7-5-9(10)8-12-2/h9-10H,3-8H2,1-2H3
InChIKeyHDTIGHNCWQYZHA-UHFFFAOYSA-N
XLogP1.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
1,19-dibutoxynonadecan-10-ol
CID 129293593
1-amino-3-butoxypropan-1-ol
CID 57047625
1,4-dioctoxybutan-2-ol
CID 91047029
4-butoxy-1-methylsulfonylbutan-2-ol
CID 115001591
3-(2-butoxyethoxy)-1-chloropropan-1-ol
CID 175308716
6-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]hexan-3-ol
CID 106802733
1-butoxybutane;propane-1,1-diol
CID 87222669
butane-2,3-diol;1-butoxybutane
CID 87169993
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
(Z,3R)-1-butoxytetradec-7-en-3-ol
CID 164718486
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-methylsulfanylbutan-2-ol?
The IUPAC name of 4-butoxy-1-methylsulfanylbutan-2-ol (CID 114997320) is 4-butoxy-1-methylsulfanylbutan-2-ol.
What is the SMILES notation for 4-butoxy-1-methylsulfanylbutan-2-ol?
The canonical SMILES for 4-butoxy-1-methylsulfanylbutan-2-ol is CCCCOCCC(O)CSC.
What is the InChIKey of 4-butoxy-1-methylsulfanylbutan-2-ol?
The InChIKey is HDTIGHNCWQYZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S/c1-3-4-6-11-7-5-9(10)8-12-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-butoxy-1-methylsulfanylbutan-2-ol?
4-butoxy-1-methylsulfanylbutan-2-ol has a molecular weight of 192.32 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-methylsulfanylbutan-2-ol is sourced from PubChem (CID 114997320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).