(2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide

C11H22O2S — CID 163115901

IUPAC(2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide
SMILESCCCCC[C@@H]1CCS(=O)(=O)[C@@H](C)C1
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-11-7-8-14(12,13)10(2)9-11/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyYQIYUFDLPHPEEO-WDEREUQCSA-N
MW218.36 g/mol
LogP2.78
Rot. Bonds4

About (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide

(2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide (PubChem CID 163115901) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide.

Molecular Properties

Compound Name(2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide
PubChem CID163115901
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name(2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide
SMILESCCCCC[C@@H]1CCS(=O)(=O)[C@@H](C)C1
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-11-7-8-14(12,13)10(2)9-11/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyYQIYUFDLPHPEEO-WDEREUQCSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2H-Thiopyran, tetrahydro-4-octyl-, 1-oxide
CID 3049462
2H-Thiopyran, tetrahydro-4-octyl-, 1,1-dioxide
CID 3049463
3-Hexyltetrahydrothiophene 1,1-dioxide
CID 543842
cis-2,4-Dimethylthiane, S,S-dioxide
CID 543891
3-Cyclohexylthiolane 1,1-dioxide
CID 313687
Ethylsulfonylmethylcyclohexane
CID 21031029
cis-2-Methyl-4-n-pentylthiane, S,S-dioxide
CID 543830
(4,4-Difluoro-5-propan-2-ylsulfonylpentyl)cyclohexane
CID 57035989
1-(Fluoromethyl)-1-(2-methylpropylsulfonyl)cyclohexane
CID 58814824
5-Ethyl-3-fluoro-3-methylthiane 1,1-dioxide
CID 140071272
3,5-Diethyl-3-fluorothiane 1,1-dioxide
CID 140071277
3,4-Diethyl-3-fluorothiane 1,1-dioxide
CID 140071281

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide?
The IUPAC name of (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide (CID 163115901) is (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide.
What is the SMILES notation for (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide?
The canonical SMILES for (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide is CCCCC[C@@H]1CCS(=O)(=O)[C@@H](C)C1.
What is the InChIKey of (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide?
The InChIKey is YQIYUFDLPHPEEO-WDEREUQCSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-4-5-6-11-7-8-14(12,13)10(2)9-11/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide?
(2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide has a molecular weight of 218.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide is sourced from PubChem (CID 163115901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).