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

C9H19Cl2NS2 — CID 23621545

IUPAC4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol
SMILESCN(C(C)(S)CCCl)C(C)(S)CCCl
InChIInChI=1S/C9H19Cl2NS2/c1-8(13,4-6-10)12(3)9(2,14)5-7-11/h13-14H,4-7H2,1-3H3
InChIKeyYNJZEEXFHCESGA-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.47
Rot. Bonds6

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

4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol (PubChem CID 23621545) has the molecular formula C9H19Cl2NS2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol.

Molecular Properties

Compound Name4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol
PubChem CID23621545
Molecular FormulaC9H19Cl2NS2
Molecular Weight276.30 g/mol
Exact Mass275.03
IUPAC Name4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol
SMILESCN(C(C)(S)CCCl)C(C)(S)CCCl
InChIInChI=1S/C9H19Cl2NS2/c1-8(13,4-6-10)12(3)9(2,14)5-7-11/h13-14H,4-7H2,1-3H3
InChIKeyYNJZEEXFHCESGA-UHFFFAOYSA-N
XLogP3.47
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.47
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?
The IUPAC name of 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol (CID 23621545) is 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol.
What is the SMILES notation for 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol?
The canonical SMILES for 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol is CN(C(C)(S)CCCl)C(C)(S)CCCl.
What is the InChIKey of 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol?
The InChIKey is YNJZEEXFHCESGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Cl2NS2/c1-8(13,4-6-10)12(3)9(2,14)5-7-11/h13-14H,4-7H2,1-3H3.
What are the key properties of 4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol?
4-chloro-2-[(4-chloro-2-sulfanylbutan-2-yl)-methylamino]butane-2-thiol has a molecular weight of 276.30 g/mol, XLogP of 3.47, 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 is sourced from PubChem (CID 23621545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).