4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol

C14H21NOS — CID 71915910

IUPAC4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol
SMILESCC(O)CCNC1CCCSc2ccccc21
InChIInChI=1S/C14H21NOS/c1-11(16)8-9-15-13-6-4-10-17-14-7-3-2-5-12(13)14/h2-3,5,7,11,13,15-16H,4,6,8-10H2,1H3
InChIKeyQNSWUJNGKGCFRV-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.97
Rot. Bonds4

About 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol

4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol (PubChem CID 71915910) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol.

Molecular Properties

Compound Name4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol
PubChem CID71915910
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol
SMILESCC(O)CCNC1CCCSc2ccccc21
InChIInChI=1S/C14H21NOS/c1-11(16)8-9-15-13-6-4-10-17-14-7-3-2-5-12(13)14/h2-3,5,7,11,13,15-16H,4,6,8-10H2,1H3
InChIKeyQNSWUJNGKGCFRV-UHFFFAOYSA-N
XLogP2.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol with MolForge

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Related Compounds

4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 64912576
N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740196
2,2-dimethyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propanamide
CID 99853780
3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
CID 60658466
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1,1-difluoropropan-2-ol
CID 103787915
N-(cyclopropylmethyl)-2-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)acetamide
CID 75483868
N-(2-phenoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 166197136
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile
CID 60658495
3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]hexan-1-ol
CID 103787361
(2R)-1-[[(5R)-7-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]propan-2-ol
CID 99824226
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol?
The IUPAC name of 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol (CID 71915910) is 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol.
What is the SMILES notation for 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol?
The canonical SMILES for 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol is CC(O)CCNC1CCCSc2ccccc21.
What is the InChIKey of 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol?
The InChIKey is QNSWUJNGKGCFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11(16)8-9-15-13-6-4-10-17-14-7-3-2-5-12(13)14/h2-3,5,7,11,13,15-16H,4,6,8-10H2,1H3.
What are the key properties of 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol?
4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol has a molecular weight of 251.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5-tetrahydro-1-benzothiepin-5-ylamino)butan-2-ol is sourced from PubChem (CID 71915910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).