1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine

C18H12Cl10N2S2 — CID 20557256

IUPAC1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine
SMILESClc1c(Cl)c(Cl)c(SNC2CCCCC2NSc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C18H12Cl10N2S2/c19-7-9(21)13(25)17(14(26)10(7)22)31-29-5-3-1-2-4-6(5)30-32-18-15(27)11(23)8(20)12(24)16(18)28/h5-6,29-30H,1-4H2
InChIKeyRCIMOFUDDXKULV-UHFFFAOYSA-N
MW674.97 g/mol
LogP11.43
Rot. Bonds6

About 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine

1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine (PubChem CID 20557256) has the molecular formula C18H12Cl10N2S2 and a molecular weight of 674.97 g/mol. Its IUPAC name is 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine
PubChem CID20557256
Molecular FormulaC18H12Cl10N2S2
Molecular Weight674.97 g/mol
Exact Mass669.73
IUPAC Name1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine
SMILESClc1c(Cl)c(Cl)c(SNC2CCCCC2NSc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C18H12Cl10N2S2/c19-7-9(21)13(25)17(14(26)10(7)22)31-29-5-3-1-2-4-6(5)30-32-18-15(27)11(23)8(20)12(24)16(18)28/h5-6,29-30H,1-4H2
InChIKeyRCIMOFUDDXKULV-UHFFFAOYSA-N
XLogP11.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine?
The IUPAC name of 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine (CID 20557256) is 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine is Clc1c(Cl)c(Cl)c(SNC2CCCCC2NSc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine?
The InChIKey is RCIMOFUDDXKULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl10N2S2/c19-7-9(21)13(25)17(14(26)10(7)22)31-29-5-3-1-2-4-6(5)30-32-18-15(27)11(23)8(20)12(24)16(18)28/h5-6,29-30H,1-4H2.
What are the key properties of 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine?
1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine has a molecular weight of 674.97 g/mol, XLogP of 11.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[(2,3,4,5,6-pentachlorophenyl)sulfanyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 20557256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).