1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol

C15H30O3S3 — CID 20502944

IUPAC1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol
SMILESCCC(S)CC1OC(CC(S)CC)OC(CC(S)CC)O1
InChIInChI=1S/C15H30O3S3/c1-4-10(19)7-13-16-14(8-11(20)5-2)18-15(17-13)9-12(21)6-3/h10-15,19-21H,4-9H2,1-3H3
InChIKeyQUZQGZSWDSIJID-UHFFFAOYSA-N
MW354.60 g/mol
LogP4.32
Rot. Bonds9

About 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol

1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol (PubChem CID 20502944) has the molecular formula C15H30O3S3 and a molecular weight of 354.60 g/mol. Its IUPAC name is 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol.

Molecular Properties

Compound Name1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol
PubChem CID20502944
Molecular FormulaC15H30O3S3
Molecular Weight354.60 g/mol
Exact Mass354.14
IUPAC Name1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol
SMILESCCC(S)CC1OC(CC(S)CC)OC(CC(S)CC)O1
InChIInChI=1S/C15H30O3S3/c1-4-10(19)7-13-16-14(8-11(20)5-2)18-15(17-13)9-12(21)6-3/h10-15,19-21H,4-9H2,1-3H3
InChIKeyQUZQGZSWDSIJID-UHFFFAOYSA-N
XLogP4.32
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.60
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol?
The IUPAC name of 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol (CID 20502944) is 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol.
What is the SMILES notation for 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol?
The canonical SMILES for 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol is CCC(S)CC1OC(CC(S)CC)OC(CC(S)CC)O1.
What is the InChIKey of 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol?
The InChIKey is QUZQGZSWDSIJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3S3/c1-4-10(19)7-13-16-14(8-11(20)5-2)18-15(17-13)9-12(21)6-3/h10-15,19-21H,4-9H2,1-3H3.
What are the key properties of 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol?
1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol has a molecular weight of 354.60 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol is sourced from PubChem (CID 20502944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).