(3S)-3-hexadecoxythiolane 1,1-dioxide

C20H40O3S — CID 98117286

IUPAC(3S)-3-hexadecoxythiolane 1,1-dioxide
SMILESCCCCCCCCCCCCCCCCO[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-20-16-18-24(21,22)19-20/h20H,2-19H2,1H3/t20-/m0/s1
InChIKeyXKIKVSBMWXPRBQ-FQEVSTJZSA-N
MW360.60 g/mol
LogP5.67
Rot. Bonds16

About (3S)-3-hexadecoxythiolane 1,1-dioxide

(3S)-3-hexadecoxythiolane 1,1-dioxide (PubChem CID 98117286) has the molecular formula C20H40O3S and a molecular weight of 360.60 g/mol. Its IUPAC name is (3S)-3-hexadecoxythiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-hexadecoxythiolane 1,1-dioxide
PubChem CID98117286
Molecular FormulaC20H40O3S
Molecular Weight360.60 g/mol
Exact Mass360.27
IUPAC Name(3S)-3-hexadecoxythiolane 1,1-dioxide
SMILESCCCCCCCCCCCCCCCCO[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-20-16-18-24(21,22)19-20/h20H,2-19H2,1H3/t20-/m0/s1
InChIKeyXKIKVSBMWXPRBQ-FQEVSTJZSA-N
XLogP5.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-propoxythiolane 1,1-dioxide
CID 51410713
(3S)-3-ethoxythiolane 1,1-dioxide
CID 40511911
2-(1,1-dioxothiolan-3-yl)oxy-N-ethylethanamine
CID 62336115
(3S)-3-[(2R)-2-ethylhexoxy]thiolane 1,1-dioxide
CID 51410709
4-(10-methoxydecoxy)thiane 1,1-dioxide
CID 164916307
heptoxycyclopropane
CID 54099544
2-(1,1-dioxothiolan-3-yl)oxyethyl-trimethylazanium iodide
CID 12045039
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[5-[(3R)-1,1-dioxothiolan-3-yl]oxypentyl]formamide
CID 99976873
tetradecyl 1,1-dioxothiolane-3-sulfonate
CID 18801556
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[3-[(3S)-1,1-dioxothiolan-3-yl]oxypropyl]formamide
CID 99976860
(3S)-3-dodecylsulfanylthiolane 1,1-dioxide
CID 98143387
1-ethoxy-4-hexoxycyclohexane
CID 147022477

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hexadecoxythiolane 1,1-dioxide?
The IUPAC name of (3S)-3-hexadecoxythiolane 1,1-dioxide (CID 98117286) is (3S)-3-hexadecoxythiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-hexadecoxythiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-hexadecoxythiolane 1,1-dioxide is CCCCCCCCCCCCCCCCO[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-3-hexadecoxythiolane 1,1-dioxide?
The InChIKey is XKIKVSBMWXPRBQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-23-20-16-18-24(21,22)19-20/h20H,2-19H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-hexadecoxythiolane 1,1-dioxide?
(3S)-3-hexadecoxythiolane 1,1-dioxide has a molecular weight of 360.60 g/mol, XLogP of 5.67, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hexadecoxythiolane 1,1-dioxide is sourced from PubChem (CID 98117286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).