N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine

C12H18ClNS — CID 123908724

IUPACN-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine
SMILESCCSCC1C=CC=C(CCNCl)C=C1
InChIInChI=1S/C12H18ClNS/c1-2-15-10-12-5-3-4-11(6-7-12)8-9-14-13/h3-7,12,14H,2,8-10H2,1H3
InChIKeySAEZQAKPWUZULU-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.54
Rot. Bonds6

About N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine

N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine (PubChem CID 123908724) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine.

Molecular Properties

Compound NameN-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine
PubChem CID123908724
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC NameN-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine
SMILESCCSCC1C=CC=C(CCNCl)C=C1
InChIInChI=1S/C12H18ClNS/c1-2-15-10-12-5-3-4-11(6-7-12)8-9-14-13/h3-7,12,14H,2,8-10H2,1H3
InChIKeySAEZQAKPWUZULU-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine?
The IUPAC name of N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine (CID 123908724) is N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine.
What is the SMILES notation for N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine?
The canonical SMILES for N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine is CCSCC1C=CC=C(CCNCl)C=C1.
What is the InChIKey of N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine?
The InChIKey is SAEZQAKPWUZULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-2-15-10-12-5-3-4-11(6-7-12)8-9-14-13/h3-7,12,14H,2,8-10H2,1H3.
What are the key properties of N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine?
N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine has a molecular weight of 243.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-[5-(ethylsulfanylmethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine is sourced from PubChem (CID 123908724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).