(2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol

C12H19NOS2 — CID 104980858

IUPAC(2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)NC1C[C@H](C)Sc2sccc21
InChIInChI=1S/C12H19NOS2/c1-3-9(7-14)13-11-6-8(2)16-12-10(11)4-5-15-12/h4-5,8-9,11,13-14H,3,6-7H2,1-2H3/t8-,9-,11?/m0/s1
InChIKeyKVHQEDITCDXUOI-HBEAOTSJSA-N
MW257.42 g/mol
LogP3.03
Rot. Bonds4

About (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol

(2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol (PubChem CID 104980858) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol
PubChem CID104980858
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol
SMILESCC[C@@H](CO)NC1C[C@H](C)Sc2sccc21
InChIInChI=1S/C12H19NOS2/c1-3-9(7-14)13-11-6-8(2)16-12-10(11)4-5-15-12/h4-5,8-9,11,13-14H,3,6-7H2,1-2H3/t8-,9-,11?/m0/s1
InChIKeyKVHQEDITCDXUOI-HBEAOTSJSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(6S)-6-methyl-N-octan-4-yl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 106023274
1-methoxy-3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-2-ol
CID 81338146
(2R)-1-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-2-ol
CID 103906920
3-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propan-1-ol
CID 81301803
N-methyl-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]propanamide
CID 81327764
(2R)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 103922414
(6S)-N-[cyclopropyl(phenyl)methyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 81297032
(6S)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 81301176
2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-1-piperidin-1-ylethanone
CID 103777424
(6S)-N-[1-(3-fluorophenyl)ethyl]-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 81300912
(6S)-N-(2-cyclobutylethyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 103903461
(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-ol
CID 10465057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol (CID 104980858) is (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol is CC[C@@H](CO)NC1C[C@H](C)Sc2sccc21.
What is the InChIKey of (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol?
The InChIKey is KVHQEDITCDXUOI-HBEAOTSJSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-3-9(7-14)13-11-6-8(2)16-12-10(11)4-5-15-12/h4-5,8-9,11,13-14H,3,6-7H2,1-2H3/t8-,9-,11?/m0/s1.
What are the key properties of (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol?
(2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol has a molecular weight of 257.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]butan-1-ol is sourced from PubChem (CID 104980858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).