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

C12H21NS — CID 28620752

IUPAC(3S)-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-/m0/s1
InChIKeyZKRVFCQKXKKSPO-LBPRGKRZSA-N
MW211.37 g/mol
LogP2.97
Rot. Bonds4

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

(3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine (PubChem CID 28620752) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
PubChem CID28620752
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(3S)-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-/m0/s1
InChIKeyZKRVFCQKXKKSPO-LBPRGKRZSA-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

2-Methyl-2-(4-methylpent-3-en-1-yl)-1,3-thiazolidine
CID 3040236
2-[(E)-2-(2-pyridyl)ethenyl]thiophene
CID 175646577
2-(Cyclohexen-1-yl)-1,3-thiazolidine-4-carbonitrile
CID 70606430
6-Ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
CID 89272406
4-(5-Methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 89386906
6-Methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
CID 91482375
(2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine
CID 118562801
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
CID 123222101
4-(6-methyl-3,4-dihydro-2H-thiopyran-2-yl)-1,2,3,6-tetrahydropyridine
CID 145587805
ethane;4-methyl-N-(2-methylsulfanylethyl)cyclohex-3-en-1-amine
CID 154694584
(2R)-N-(cyclohexen-1-ylmethyl)-1-ethylsulfanylpropan-2-amine
CID 163672391
(Z)-N-methyl-5-methylidene-6-methylsulfanylnon-2-en-4-amine
CID 166941662

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
The IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine (CID 28620752) is (3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine.
What is the SMILES notation for (3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
The canonical SMILES for (3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine is C1=C(CCN[C@H]2CCSC2)CCCC1.
What is the InChIKey of (3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
The InChIKey is ZKRVFCQKXKKSPO-LBPRGKRZSA-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-/m0/s1.
What are the key properties of (3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine?
(3S)-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 (3S)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine is sourced from PubChem (CID 28620752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).