1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol

C9H18S5 — CID 22238756

IUPAC1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol
SMILESCCC(S)C1SCSC(C(S)CC)S1
InChIInChI=1S/C9H18S5/c1-3-6(10)8-12-5-13-9(14-8)7(11)4-2/h6-11H,3-5H2,1-2H3
InChIKeyCQONOEPQBJRAQU-UHFFFAOYSA-N
MW286.58 g/mol
LogP4.23
Rot. Bonds4

About 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol

1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol (PubChem CID 22238756) has the molecular formula C9H18S5 and a molecular weight of 286.58 g/mol. Its IUPAC name is 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol.

Molecular Properties

Compound Name1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol
PubChem CID22238756
Molecular FormulaC9H18S5
Molecular Weight286.58 g/mol
Exact Mass286.00
IUPAC Name1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol
SMILESCCC(S)C1SCSC(C(S)CC)S1
InChIInChI=1S/C9H18S5/c1-3-6(10)8-12-5-13-9(14-8)7(11)4-2/h6-11H,3-5H2,1-2H3
InChIKeyCQONOEPQBJRAQU-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3,5-trithian-2-yl)ethanethiol
CID 174398696
1-(1,3-dithiolan-2-yl)ethanethiol
CID 174424849
1,3,5-trithiane-2,4-dithiol
CID 22238759
Silabutane-2-thiol
CID 21425877
1-(2,2-dimethyloxasilinan-6-yl)propane-1-thiol
CID 88829184
1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol
CID 167140719
2-(2-methylbutyl)-1,3-dithiane
CID 19349487
(4R,5R)-4,5-dimethyl-1,3-dithiolane
CID 135251680
pentan-3-amine;hydroiodide
CID 173436389
2-chloro-N-(3-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690469
O-(1-sulfanylpropyl)hydroxylamine
CID 155907410
2-methyl-2-silyloxypentane-3-thiol
CID 173157471

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol?
The IUPAC name of 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol (CID 22238756) is 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol.
What is the SMILES notation for 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol?
The canonical SMILES for 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol is CCC(S)C1SCSC(C(S)CC)S1.
What is the InChIKey of 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol?
The InChIKey is CQONOEPQBJRAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S5/c1-3-6(10)8-12-5-13-9(14-8)7(11)4-2/h6-11H,3-5H2,1-2H3.
What are the key properties of 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol?
1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol has a molecular weight of 286.58 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-sulfanylpropyl)-1,3,5-trithian-2-yl]propane-1-thiol is sourced from PubChem (CID 22238756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).