(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol

C14H21NO3S — CID 104980856

IUPAC(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C14H21NO3S/c1-3-11(9-16)15-8-10-6-12-13(7-14(10)19-2)18-5-4-17-12/h6-7,11,15-16H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeySGLHRYCNWVYPKB-NSHDSACASA-N
MW283.39 g/mol
LogP2.04
Rot. Bonds6

About (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol

(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol (PubChem CID 104980856) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
PubChem CID104980856
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C14H21NO3S/c1-3-11(9-16)15-8-10-6-12-13(7-14(10)19-2)18-5-4-17-12/h6-7,11,15-16H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeySGLHRYCNWVYPKB-NSHDSACASA-N
XLogP2.04
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]butan-2-amine
CID 64988849
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 64988447
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-1-amine
CID 64989479
1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 64988538
(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid
CID 120511015
3,3,3-trifluoro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-1-amine
CID 64988204
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988787
1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine
CID 115673759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol (CID 104980856) is (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1cc2c(cc1SC)OCCO2.
What is the InChIKey of (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol?
The InChIKey is SGLHRYCNWVYPKB-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-11(9-16)15-8-10-6-12-13(7-14(10)19-2)18-5-4-17-12/h6-7,11,15-16H,3-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol?
(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol has a molecular weight of 283.39 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol is sourced from PubChem (CID 104980856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).