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

C12H21NS — CID 28620749

IUPAC(3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
SMILESC1=C(CCN[C@@H]2CCSC2)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/t12-/m1/s1
InChIKeyZKRVFCQKXKKSPO-GFCCVEGCSA-N
MW211.37 g/mol
LogP2.97
Rot. Bonds4

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

(3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine (PubChem CID 28620749) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
PubChem CID28620749
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
SMILESC1=C(CCN[C@@H]2CCSC2)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/t12-/m1/s1
InChIKeyZKRVFCQKXKKSPO-GFCCVEGCSA-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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Related Compounds

(3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine
CID 94885734
N-[2-(cyclohexen-1-yl)ethyl]oxolan-3-amine
CID 63331729
N-[2-(cyclohexen-1-yl)ethyl]-4-ethylcycloheptan-1-amine
CID 65082862
N-[2-(cyclohexen-1-yl)ethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131687
N-[2-(cyclohexen-1-yl)ethyl]thiane-4-carboxamide
CID 110849147
2-[2-(cyclohexen-1-yl)ethylamino]cyclopentan-1-ol
CID 60713815
2-(cyclohexen-1-yl)-N-(dicyclopropylmethyl)ethanamine
CID 43362810
N-[2-(cyclohexen-1-yl)ethyl]-2-methylcyclohexan-1-amine
CID 43078509
N-[2-(cyclopenten-1-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 104844817
cis-(1S,2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylcyclopentan-1-amine
CID 97030527
N-[2-(cyclohexen-1-yl)ethyl]-1-propan-2-ylazepan-4-amine
CID 65072748
N-[2-(cyclohexen-1-yl)ethyl]-3-(cyclopentylamino)propanamide
CID 109013591

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
The IUPAC name of (3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine (CID 28620749) is (3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine.
What is the SMILES notation for (3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
The canonical SMILES for (3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine is C1=C(CCN[C@@H]2CCSC2)CCCC1.
What is the InChIKey of (3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
The InChIKey is ZKRVFCQKXKKSPO-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of (3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
(3R)-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 (3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine is sourced from PubChem (CID 28620749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).