4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine

C15H29NS — CID 80585023

IUPAC4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine
SMILESCC(C)C1CCCC(NCC2CCCS2)CC1
InChIInChI=1S/C15H29NS/c1-12(2)13-5-3-6-14(9-8-13)16-11-15-7-4-10-17-15/h12-16H,3-11H2,1-2H3
InChIKeyRBDYSPZRCNAMTI-UHFFFAOYSA-N
MW255.47 g/mol
LogP4.08
Rot. Bonds4

About 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine

4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine (PubChem CID 80585023) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine
PubChem CID80585023
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC Name4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine
SMILESCC(C)C1CCCC(NCC2CCCS2)CC1
InChIInChI=1S/C15H29NS/c1-12(2)13-5-3-6-14(9-8-13)16-11-15-7-4-10-17-15/h12-16H,3-11H2,1-2H3
InChIKeyRBDYSPZRCNAMTI-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine?
The IUPAC name of 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine (CID 80585023) is 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine.
What is the SMILES notation for 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine?
The canonical SMILES for 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine is CC(C)C1CCCC(NCC2CCCS2)CC1.
What is the InChIKey of 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine?
The InChIKey is RBDYSPZRCNAMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-12(2)13-5-3-6-14(9-8-13)16-11-15-7-4-10-17-15/h12-16H,3-11H2,1-2H3.
What are the key properties of 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine?
4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine has a molecular weight of 255.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(thiolan-2-ylmethyl)cycloheptan-1-amine is sourced from PubChem (CID 80585023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).