[3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol

C13H28N2S — CID 123268384

IUPAC[3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol
SMILESCCNC1CCC(C)(NCC)CC(CS)C1
InChIInChI=1S/C13H28N2S/c1-4-14-12-6-7-13(3,15-5-2)9-11(8-12)10-16/h11-12,14-16H,4-10H2,1-3H3
InChIKeyBULVONMRJHMUSP-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.45
Rot. Bonds5

About [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol

[3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol (PubChem CID 123268384) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol.

Molecular Properties

Compound Name[3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol
PubChem CID123268384
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name[3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol
SMILESCCNC1CCC(C)(NCC)CC(CS)C1
InChIInChI=1S/C13H28N2S/c1-4-14-12-6-7-13(3,15-5-2)9-11(8-12)10-16/h11-12,14-16H,4-10H2,1-3H3
InChIKeyBULVONMRJHMUSP-UHFFFAOYSA-N
XLogP2.45
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol?
The IUPAC name of [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol (CID 123268384) is [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol.
What is the SMILES notation for [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol?
The canonical SMILES for [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol is CCNC1CCC(C)(NCC)CC(CS)C1.
What is the InChIKey of [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol?
The InChIKey is BULVONMRJHMUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-4-14-12-6-7-13(3,15-5-2)9-11(8-12)10-16/h11-12,14-16H,4-10H2,1-3H3.
What are the key properties of [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol?
[3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol has a molecular weight of 244.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-bis(ethylamino)-3-methylcycloheptyl]methanethiol is sourced from PubChem (CID 123268384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).