6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

C16H20ClNS — CID 43232515

IUPAC6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCC1CC=CCC1)CCS2
InChIInChI=1S/C16H20ClNS/c17-13-6-7-16-14(10-13)15(8-9-19-16)18-11-12-4-2-1-3-5-12/h1-2,6-7,10,12,15,18H,3-5,8-9,11H2
InChIKeyUICMVCKXLPYNFO-UHFFFAOYSA-N
MW293.86 g/mol
LogP4.82
Rot. Bonds3

About 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43232515) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43232515
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC Name6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1ccc2c(c1)C(NCC1CC=CCC1)CCS2
InChIInChI=1S/C16H20ClNS/c17-13-6-7-16-14(10-13)15(8-9-19-16)18-11-12-4-2-1-3-5-12/h1-2,6-7,10,12,15,18H,3-5,8-9,11H2
InChIKeyUICMVCKXLPYNFO-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.86
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43232515) is 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is Clc1ccc2c(c1)C(NCC1CC=CCC1)CCS2.
What is the InChIKey of 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is UICMVCKXLPYNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c17-13-6-7-16-14(10-13)15(8-9-19-16)18-11-12-4-2-1-3-5-12/h1-2,6-7,10,12,15,18H,3-5,8-9,11H2.
What are the key properties of 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 293.86 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(cyclohex-3-en-1-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43232515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).