2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol

C12H22O2S — CID 141053073

IUPAC2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol
SMILESCC(C)(CO)CCCCC1CC=CS1=O
InChIInChI=1S/C12H22O2S/c1-12(2,10-13)8-4-3-6-11-7-5-9-15(11)14/h5,9,11,13H,3-4,6-8,10H2,1-2H3
InChIKeyRKBLBHQCSHUAHO-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.60
Rot. Bonds6

About 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol

2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol (PubChem CID 141053073) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol
PubChem CID141053073
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol
SMILESCC(C)(CO)CCCCC1CC=CS1=O
InChIInChI=1S/C12H22O2S/c1-12(2,10-13)8-4-3-6-11-7-5-9-15(11)14/h5,9,11,13H,3-4,6-8,10H2,1-2H3
InChIKeyRKBLBHQCSHUAHO-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol
CID 134896567
2-(2-decyl-3H-thiophen-2-yl)ethanol
CID 140241406
2,2-Dimethyl-5-(1-oxo-2,3-dihydrothiophen-2-yl)pentan-1-ol
CID 141053059
3-[3-(3-hydroxypropyl)-2H-thiophen-3-yl]propan-1-ol
CID 142755819
3-Hexyl-2,3-dihydrothiophen-2-ol
CID 143882626
6-(3H-dithiol-3-yl)-2,2-dimethylhexan-1-ol
CID 177947947
7-(3H-dithiol-3-yl)-2,2-dimethylheptan-1-ol
CID 177947948
2-Methyl-2-methylsulfonyldec-9-en-3-ol
CID 107012292

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol?
The IUPAC name of 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol (CID 141053073) is 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol.
What is the SMILES notation for 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol?
The canonical SMILES for 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol is CC(C)(CO)CCCCC1CC=CS1=O.
What is the InChIKey of 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol?
The InChIKey is RKBLBHQCSHUAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-12(2,10-13)8-4-3-6-11-7-5-9-15(11)14/h5,9,11,13H,3-4,6-8,10H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol?
2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol has a molecular weight of 230.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(1-oxo-2,3-dihydrothiophen-2-yl)hexan-1-ol is sourced from PubChem (CID 141053073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).