(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine

C13H19NO2S — CID 28646937

IUPAC(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
SMILESCOc1ccc(CN[C@H]2CCSC2)cc1OC
InChIInChI=1S/C13H19NO2S/c1-15-12-4-3-10(7-13(12)16-2)8-14-11-5-6-17-9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyLKLKKXAYRFLWGR-NSHDSACASA-N
MW253.37 g/mol
LogP2.30
Rot. Bonds5

About (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine

(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine (PubChem CID 28646937) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
PubChem CID28646937
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
SMILESCOc1ccc(CN[C@H]2CCSC2)cc1OC
InChIInChI=1S/C13H19NO2S/c1-15-12-4-3-10(7-13(12)16-2)8-14-11-5-6-17-9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyLKLKKXAYRFLWGR-NSHDSACASA-N
XLogP2.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
2,6-dimethoxy-4-[(thiolan-3-ylamino)methyl]phenol
CID 113260995
N-[(2,4,5-trimethoxyphenyl)methyl]thiolan-3-amine
CID 103603314
N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine
CID 115653478
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
CID 62871405
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine
CID 103701509
N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine
CID 115676048
methyl 4-[(thiolan-3-ylamino)methyl]benzoate
CID 103923433
N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine
CID 115897442
N-methoxy-1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]methanamine
CID 117426802
[4-[(thiolan-3-ylamino)methyl]phenyl]methanol
CID 103062820
1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,3-diamine
CID 79458725

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine?
The IUPAC name of (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine (CID 28646937) is (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine?
The canonical SMILES for (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine is COc1ccc(CN[C@H]2CCSC2)cc1OC.
What is the InChIKey of (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine?
The InChIKey is LKLKKXAYRFLWGR-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2S/c1-15-12-4-3-10(7-13(12)16-2)8-14-11-5-6-17-9-11/h3-4,7,11,14H,5-6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine?
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine has a molecular weight of 253.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 28646937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).