N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine

C12H21NS — CID 43180720

IUPACN-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
SMILESC1=C(CCNC2CCSC2)CCCC1
InChIInChI=1S/C12H21NS/c1-2-4-11(5-3-1)6-8-13-12-7-9-14-10-12/h4,12-13H,1-3,5-10H2
InChIKeyZKRVFCQKXKKSPO-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.97
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine

N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine (PubChem CID 43180720) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
PubChem CID43180720
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
SMILESC1=C(CCNC2CCSC2)CCCC1
InChIInChI=1S/C12H21NS/c1-2-4-11(5-3-1)6-8-13-12-7-9-14-10-12/h4,12-13H,1-3,5-10H2
InChIKeyZKRVFCQKXKKSPO-UHFFFAOYSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.97
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 N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine (CID 43180720) is N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine is C1=C(CCNC2CCSC2)CCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
The InChIKey is ZKRVFCQKXKKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-2-4-11(5-3-1)6-8-13-12-7-9-14-10-12/h4,12-13H,1-3,5-10H2.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine has a molecular weight of 211.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine is sourced from PubChem (CID 43180720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).