thiane

C20H40S4 — CID 70180368

IUPACthiane
SMILESC1CCSCC1.C1CCSCC1.C1CCSCC1.C1CCSCC1
InChIInChI=1S/4C5H10S/c4*1-2-4-6-5-3-1/h4*1-5H2
InChIKeyDBULCSSLLXEFOY-UHFFFAOYSA-N
MW408.81 g/mol
LogP7.61
Rot. Bonds

About thiane

thiane (PubChem CID 70180368) has the molecular formula C20H40S4 and a molecular weight of 408.81 g/mol. Its IUPAC name is thiane.

Molecular Properties

Compound Namethiane
PubChem CID70180368
Molecular FormulaC20H40S4
Molecular Weight408.81 g/mol
Exact Mass408.20
IUPAC Namethiane
SMILESC1CCSCC1.C1CCSCC1.C1CCSCC1.C1CCSCC1
InChIInChI=1S/4C5H10S/c4*1-2-4-6-5-3-1/h4*1-5H2
InChIKeyDBULCSSLLXEFOY-UHFFFAOYSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Mercaptomethyl-3,5,7-trimethyl-2,4,6,8-tetrathiaadamantane
CID 12338028
AC1Lddzh
CID 616815
2,4,6,8-Tetrathiaadamantane, 1,3,5-trimethyl-
CID 619444
[5-[Tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]silylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
CID 59426574
[5-[Tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
CID 59426577
[2-[[6,6-Bis[[4-(sulfanylmethylsulfanyl)-1,3-dithian-2-yl]sulfanyl]-1,3-dithian-4-yl]sulfanyl]-1,3-dithian-4-yl]sulfanylmethanethiol
CID 87096316
2,4,6-Tris(5-methyl-1,4-dithian-2-yl)-1,3,5-trithiane
CID 88048071
1,3,5,7-Tetrabutyl-2,4,6,8,9,10-hexathiatricyclo[3.3.1.13,7]decane
CID 140173370
1,3,5,7-Tetrapentyl-2,4,6,8,9,10-hexathiatricyclo[3.3.1.13,7]decane
CID 140173374
[5-[[[5-(Sulfanylmethyl)-1,4-dithian-2-yl]methyldisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol;[5-[[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methyltrisulfanyl]methyl]-1,4-dithian-2-yl]methanethiol
CID 143230923
CID 175813022
CID 175813022
1,3,5-Trimethyl-7-(methylsulfanylmethyl)-2,4,6,8-tetrathiatricyclo[3.3.1.13,7]decane
CID 12338029

Frequently Asked Questions

What is the IUPAC name of thiane?
The IUPAC name of thiane (CID 70180368) is thiane.
What is the SMILES notation for thiane?
The canonical SMILES for thiane is C1CCSCC1.C1CCSCC1.C1CCSCC1.C1CCSCC1.
What is the InChIKey of thiane?
The InChIKey is DBULCSSLLXEFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/4C5H10S/c4*1-2-4-6-5-3-1/h4*1-5H2.
What are the key properties of thiane?
thiane has a molecular weight of 408.81 g/mol, XLogP of 7.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiane is sourced from PubChem (CID 70180368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).