3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol

C10H14ClNS2 — CID 141001597

IUPAC3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol
SMILESCc1c(SCCCS)ccnc1CCl
InChIInChI=1S/C10H14ClNS2/c1-8-9(7-11)12-4-3-10(8)14-6-2-5-13/h3-4,13H,2,5-7H2,1H3
InChIKeyAKIAWXASHKWVGZ-UHFFFAOYSA-N
MW247.82 g/mol
LogP3.54
Rot. Bonds5

About 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol

3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol (PubChem CID 141001597) has the molecular formula C10H14ClNS2 and a molecular weight of 247.82 g/mol. Its IUPAC name is 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol.

Molecular Properties

Compound Name3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol
PubChem CID141001597
Molecular FormulaC10H14ClNS2
Molecular Weight247.82 g/mol
Exact Mass247.03
IUPAC Name3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol
SMILESCc1c(SCCCS)ccnc1CCl
InChIInChI=1S/C10H14ClNS2/c1-8-9(7-11)12-4-3-10(8)14-6-2-5-13/h3-4,13H,2,5-7H2,1H3
InChIKeyAKIAWXASHKWVGZ-UHFFFAOYSA-N
XLogP3.54
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol?
The IUPAC name of 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol (CID 141001597) is 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol.
What is the SMILES notation for 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol?
The canonical SMILES for 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol is Cc1c(SCCCS)ccnc1CCl.
What is the InChIKey of 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol?
The InChIKey is AKIAWXASHKWVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNS2/c1-8-9(7-11)12-4-3-10(8)14-6-2-5-13/h3-4,13H,2,5-7H2,1H3.
What are the key properties of 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol?
3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol has a molecular weight of 247.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol is sourced from PubChem (CID 141001597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).