10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol

C10H9NS4 — CID 123139988

IUPAC10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol
SMILESCc1sc2c(sc3c(C)c(N)sc32)c1S
InChIInChI=1S/C10H9NS4/c1-3-6-8(15-10(3)11)9-7(14-6)5(12)4(2)13-9/h12H,11H2,1-2H3
InChIKeyRVRIERCJNWXJDP-UHFFFAOYSA-N
MW271.46 g/mol
LogP4.67
Rot. Bonds

About 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol

10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol (PubChem CID 123139988) has the molecular formula C10H9NS4 and a molecular weight of 271.46 g/mol. Its IUPAC name is 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol.

Molecular Properties

Compound Name10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol
PubChem CID123139988
Molecular FormulaC10H9NS4
Molecular Weight271.46 g/mol
Exact Mass270.96
IUPAC Name10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol
SMILESCc1sc2c(sc3c(C)c(N)sc32)c1S
InChIInChI=1S/C10H9NS4/c1-3-6-8(15-10(3)11)9-7(14-6)5(12)4(2)13-9/h12H,11H2,1-2H3
InChIKeyRVRIERCJNWXJDP-UHFFFAOYSA-N
XLogP4.67
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol?
The IUPAC name of 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol (CID 123139988) is 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol.
What is the SMILES notation for 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol?
The canonical SMILES for 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol is Cc1sc2c(sc3c(C)c(N)sc32)c1S.
What is the InChIKey of 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol?
The InChIKey is RVRIERCJNWXJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NS4/c1-3-6-8(15-10(3)11)9-7(14-6)5(12)4(2)13-9/h12H,11H2,1-2H3.
What are the key properties of 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol?
10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol has a molecular weight of 271.46 g/mol, XLogP of 4.67, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-4,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-thiol is sourced from PubChem (CID 123139988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).