N-tert-butylthiolane-2-carboxamide

C9H17NOS — CID 64590756

IUPACN-tert-butylthiolane-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCCS1
InChIInChI=1S/C9H17NOS/c1-9(2,3)10-8(11)7-5-4-6-12-7/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeySSDMWXDFWLKHCB-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.80
Rot. Bonds1

About N-tert-butylthiolane-2-carboxamide

N-tert-butylthiolane-2-carboxamide (PubChem CID 64590756) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is N-tert-butylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-tert-butylthiolane-2-carboxamide
PubChem CID64590756
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameN-tert-butylthiolane-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCCS1
InChIInChI=1S/C9H17NOS/c1-9(2,3)10-8(11)7-5-4-6-12-7/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeySSDMWXDFWLKHCB-UHFFFAOYSA-N
XLogP1.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylthiolane-2-carboxamide?
The IUPAC name of N-tert-butylthiolane-2-carboxamide (CID 64590756) is N-tert-butylthiolane-2-carboxamide.
What is the SMILES notation for N-tert-butylthiolane-2-carboxamide?
The canonical SMILES for N-tert-butylthiolane-2-carboxamide is CC(C)(C)NC(=O)C1CCCS1.
What is the InChIKey of N-tert-butylthiolane-2-carboxamide?
The InChIKey is SSDMWXDFWLKHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-9(2,3)10-8(11)7-5-4-6-12-7/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of N-tert-butylthiolane-2-carboxamide?
N-tert-butylthiolane-2-carboxamide has a molecular weight of 187.31 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylthiolane-2-carboxamide is sourced from PubChem (CID 64590756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).