(3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane

C17H34O3S — CID 71189298

IUPAC(3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane
SMILESCCCCOCC1SC[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C17H34O3S/c1-4-7-10-18-13-16-17(20-12-9-6-3)15(14-21-16)19-11-8-5-2/h15-17H,4-14H2,1-3H3/t15-,16?,17+/m1/s1
InChIKeySKRXUGPCRVCKME-SKQWJGTPSA-N
MW318.52 g/mol
LogP4.29
Rot. Bonds13

About (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane

(3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane (PubChem CID 71189298) has the molecular formula C17H34O3S and a molecular weight of 318.52 g/mol. Its IUPAC name is (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane.

Molecular Properties

Compound Name(3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane
PubChem CID71189298
Molecular FormulaC17H34O3S
Molecular Weight318.52 g/mol
Exact Mass318.22
IUPAC Name(3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane
SMILESCCCCOCC1SC[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C17H34O3S/c1-4-7-10-18-13-16-17(20-12-9-6-3)15(14-21-16)19-11-8-5-2/h15-17H,4-14H2,1-3H3/t15-,16?,17+/m1/s1
InChIKeySKRXUGPCRVCKME-SKQWJGTPSA-N
XLogP4.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane?
The IUPAC name of (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane (CID 71189298) is (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane.
What is the SMILES notation for (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane?
The canonical SMILES for (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane is CCCCOCC1SC[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane?
The InChIKey is SKRXUGPCRVCKME-SKQWJGTPSA-N. The full InChI is InChI=1S/C17H34O3S/c1-4-7-10-18-13-16-17(20-12-9-6-3)15(14-21-16)19-11-8-5-2/h15-17H,4-14H2,1-3H3/t15-,16?,17+/m1/s1.
What are the key properties of (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane?
(3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane has a molecular weight of 318.52 g/mol, XLogP of 4.29, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dibutoxy-2-(butoxymethyl)thiolane is sourced from PubChem (CID 71189298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).