2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol

C13H26O3S — CID 114210553

IUPAC2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
SMILESCC(C)(C)CCCC(CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26O3S/c1-13(2,3)7-4-5-11(9-14)12-6-8-17(15,16)10-12/h11-12,14H,4-10H2,1-3H3
InChIKeyLSZNYJWKZIQWJU-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.25
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol

2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol (PubChem CID 114210553) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
PubChem CID114210553
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
SMILESCC(C)(C)CCCC(CO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26O3S/c1-13(2,3)7-4-5-11(9-14)12-6-8-17(15,16)10-12/h11-12,14H,4-10H2,1-3H3
InChIKeyLSZNYJWKZIQWJU-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol with MolForge

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-4-propoxybutan-1-ol
CID 106459418
N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine
CID 62531268
2-(1,1-dioxothiolan-3-yl)-4-(2-methylpropylamino)butan-1-ol
CID 165476580
2-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)butan-1-ol
CID 66024520
3-(4-tert-butylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023856
3-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023416
2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropan-1-ol
CID 117237676
3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592385
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoropentan-1-amine
CID 115517578
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
2-(1,1-dioxothiolan-3-yl)-5-ethylsulfonyl-N-propan-2-ylpentan-1-amine
CID 65097119

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol (CID 114210553) is 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol is CC(C)(C)CCCC(CO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol?
The InChIKey is LSZNYJWKZIQWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-13(2,3)7-4-5-11(9-14)12-6-8-17(15,16)10-12/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol?
2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol has a molecular weight of 262.41 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol is sourced from PubChem (CID 114210553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).