N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane

C17H24ClNS — CID 142048716

IUPACN-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane
SMILESC1C2CC3C4C5CC6CC7C8C1C23C84C675.CNCl.CS
InChIInChI=1S/C15H16.CH4ClN.CH4S/c1-5-2-8-12-10-4-6-3-9-11-7(1)13(5,8)15(11,12)14(6,9)10;1-3-2;1-2/h5-12H,1-4H2;3H,1H3;2H,1H3
InChIKeyFIJCOTADXODHHC-UHFFFAOYSA-N
MW309.91 g/mol
LogP3.45
Rot. Bonds

About N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane

N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane (PubChem CID 142048716) has the molecular formula C17H24ClNS and a molecular weight of 309.91 g/mol. Its IUPAC name is N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane.

Molecular Properties

Compound NameN-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane
PubChem CID142048716
Molecular FormulaC17H24ClNS
Molecular Weight309.91 g/mol
Exact Mass309.13
IUPAC NameN-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane
SMILESC1C2CC3C4C5CC6CC7C8C1C23C84C675.CNCl.CS
InChIInChI=1S/C15H16.CH4ClN.CH4S/c1-5-2-8-12-10-4-6-3-9-11-7(1)13(5,8)15(11,12)14(6,9)10;1-3-2;1-2/h5-12H,1-4H2;3H,1H3;2H,1H3
InChIKeyFIJCOTADXODHHC-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.91
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane?
The IUPAC name of N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane (CID 142048716) is N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane.
What is the SMILES notation for N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane?
The canonical SMILES for N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane is C1C2CC3C4C5CC6CC7C8C1C23C84C675.CNCl.CS.
What is the InChIKey of N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane?
The InChIKey is FIJCOTADXODHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16.CH4ClN.CH4S/c1-5-2-8-12-10-4-6-3-9-11-7(1)13(5,8)15(11,12)14(6,9)10;1-3-2;1-2/h5-12H,1-4H2;3H,1H3;2H,1H3.
What are the key properties of N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane?
N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane has a molecular weight of 309.91 g/mol, XLogP of 3.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloromethanamine;methanethiol;octacyclo[7.5.1.01,8.02,5.02,7.03,14.011,15.013,15]pentadecane is sourced from PubChem (CID 142048716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).