4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol

C21H45N3O3S3 — CID 135314319

IUPAC4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol
SMILESCC(S)CCOC(C)N1CN(C(C)OCCC(C)S)CN(C(C)OCCC(C)S)C1
InChIInChI=1S/C21H45N3O3S3/c1-16(28)7-10-25-19(4)22-13-23(20(5)26-11-8-17(2)29)15-24(14-22)21(6)27-12-9-18(3)30/h16-21,28-30H,7-15H2,1-6H3
InChIKeyCNWSHHLGZZNHIG-UHFFFAOYSA-N
MW483.81 g/mol
LogP3.99
Rot. Bonds15

About 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol

4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol (PubChem CID 135314319) has the molecular formula C21H45N3O3S3 and a molecular weight of 483.81 g/mol. Its IUPAC name is 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol.

Molecular Properties

Compound Name4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol
PubChem CID135314319
Molecular FormulaC21H45N3O3S3
Molecular Weight483.81 g/mol
Exact Mass483.26
IUPAC Name4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol
SMILESCC(S)CCOC(C)N1CN(C(C)OCCC(C)S)CN(C(C)OCCC(C)S)C1
InChIInChI=1S/C21H45N3O3S3/c1-16(28)7-10-25-19(4)22-13-23(20(5)26-11-8-17(2)29)15-24(14-22)21(6)27-12-9-18(3)30/h16-21,28-30H,7-15H2,1-6H3
InChIKeyCNWSHHLGZZNHIG-UHFFFAOYSA-N
XLogP3.99
TPSA37.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.81
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(3-sulfanylbutoxy)butane-2-thiol
CID 87208287
O-(3-sulfanylbutyl)hydroxylamine
CID 154726121
1-[1-[2-[1-(3-hydroxyazetidin-1-yl)ethoxy]ethoxy]propan-2-yl]azetidin-3-ol
CID 164767435
4-hexoxybutane-2-thiol
CID 21429504
1-[1-(2-but-3-en-2-yloxyethoxy)ethyl]pyrrolidine
CID 146213476
4-(1-butoxyethyl)morpholine
CID 23336947
tridecane-2,12-dithiol
CID 118018691
butane-1,3-dithiol
CID 520119
5-methylhexane-2-thiol
CID 43124113
4-propan-2-yloxy-2-sulfanylbutan-1-ol
CID 19756010
4-[2-[2-(ethylamino)ethoxy]ethoxy]butane-2-thiol
CID 155740206
4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol
CID 156522374

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol?
The IUPAC name of 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol (CID 135314319) is 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol.
What is the SMILES notation for 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol?
The canonical SMILES for 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol is CC(S)CCOC(C)N1CN(C(C)OCCC(C)S)CN(C(C)OCCC(C)S)C1.
What is the InChIKey of 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol?
The InChIKey is CNWSHHLGZZNHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3O3S3/c1-16(28)7-10-25-19(4)22-13-23(20(5)26-11-8-17(2)29)15-24(14-22)21(6)27-12-9-18(3)30/h16-21,28-30H,7-15H2,1-6H3.
What are the key properties of 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol?
4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol has a molecular weight of 483.81 g/mol, XLogP of 3.99, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3,5-bis[1-(3-sulfanylbutoxy)ethyl]-1,3,5-triazinan-1-yl]ethoxy]butane-2-thiol is sourced from PubChem (CID 135314319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).