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

C13H23NS — CID 94885734

IUPAC(3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine
SMILESC1=C(CCN[C@H]2CCCSC2)CCCC1
InChIInChI=1S/C13H23NS/c1-2-5-12(6-3-1)8-9-14-13-7-4-10-15-11-13/h5,13-14H,1-4,6-11H2/t13-/m0/s1
InChIKeyQFYXGARKTPVNJI-ZDUSSCGKSA-N
MW225.40 g/mol
LogP3.36
Rot. Bonds4

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

(3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine (PubChem CID 94885734) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is (3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine.

Molecular Properties

Compound Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine
PubChem CID94885734
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name(3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine
SMILESC1=C(CCN[C@H]2CCCSC2)CCCC1
InChIInChI=1S/C13H23NS/c1-2-5-12(6-3-1)8-9-14-13-7-4-10-15-11-13/h5,13-14H,1-4,6-11H2/t13-/m0/s1
InChIKeyQFYXGARKTPVNJI-ZDUSSCGKSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.36
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

(3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
CID 28620749
N-[2-(cyclohexen-1-yl)ethyl]-4-ethylcycloheptan-1-amine
CID 65082862
N-[2-(cyclohexen-1-yl)ethyl]oxolan-3-amine
CID 63331729
N-[2-(cyclohexen-1-yl)ethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131687
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
2-[2-(cyclohexen-1-yl)ethylamino]cyclopentan-1-ol
CID 60713815
cis-(1S,2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylcyclopentan-1-amine
CID 97030527
N-[2-(cyclopenten-1-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 104844817
N-[2-(cyclohexen-1-yl)ethyl]-2-methylcyclohexan-1-amine
CID 43078509
N-[2-(furan-2-yl)ethyl]thian-3-amine
CID 62873615
N-[2-(cyclopenten-1-yl)ethyl]-1-methylpiperidin-3-amine
CID 106169620

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine?
The IUPAC name of (3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine (CID 94885734) is (3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine.
What is the SMILES notation for (3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine?
The canonical SMILES for (3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine is C1=C(CCN[C@H]2CCCSC2)CCCC1.
What is the InChIKey of (3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine?
The InChIKey is QFYXGARKTPVNJI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23NS/c1-2-5-12(6-3-1)8-9-14-13-7-4-10-15-11-13/h5,13-14H,1-4,6-11H2/t13-/m0/s1.
What are the key properties of (3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine?
(3S)-N-[2-(cyclohexen-1-yl)ethyl]thian-3-amine has a molecular weight of 225.40 g/mol, XLogP of 3.36, 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]thian-3-amine is sourced from PubChem (CID 94885734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).