4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride

C9H20Cl3NS2 — CID 23621544

IUPAC4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride
SMILESCN(C(C)(S)CCCl)C(C)(S)CCCl.Cl
InChIInChI=1S/C9H19Cl2NS2.ClH/c1-8(13,4-6-10)12(3)9(2,14)5-7-11;/h13-14H,4-7H2,1-3H3;1H
InChIKeyZHIPTHQPDLGHQI-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.89
Rot. Bonds6

About 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride

4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride (PubChem CID 23621544) has the molecular formula C9H20Cl3NS2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride
PubChem CID23621544
Molecular FormulaC9H20Cl3NS2
Molecular Weight312.76 g/mol
Exact Mass311.01
IUPAC Name4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride
SMILESCN(C(C)(S)CCCl)C(C)(S)CCCl.Cl
InChIInChI=1S/C9H19Cl2NS2.ClH/c1-8(13,4-6-10)12(3)9(2,14)5-7-11;/h13-14H,4-7H2,1-3H3;1H
InChIKeyZHIPTHQPDLGHQI-UHFFFAOYSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride?
The IUPAC name of 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride (CID 23621544) is 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride.
What is the SMILES notation for 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride?
The canonical SMILES for 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride is CN(C(C)(S)CCCl)C(C)(S)CCCl.Cl.
What is the InChIKey of 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride?
The InChIKey is ZHIPTHQPDLGHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Cl2NS2.ClH/c1-8(13,4-6-10)12(3)9(2,14)5-7-11;/h13-14H,4-7H2,1-3H3;1H.
What are the key properties of 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride?
4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride has a molecular weight of 312.76 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol;hydrochloride is sourced from PubChem (CID 23621544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).