3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol

C14H19NOS2 — CID 111449640

IUPAC3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1csc2ccccc12
InChIInChI=1S/C14H19NOS2/c1-17-10-12(6-7-16)15-8-11-9-18-14-5-3-2-4-13(11)14/h2-5,9,12,15-16H,6-8,10H2,1H3
InChIKeyQUDMAUTUSVCNMD-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.10
Rot. Bonds7

About 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol

3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol (PubChem CID 111449640) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol
PubChem CID111449640
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1csc2ccccc12
InChIInChI=1S/C14H19NOS2/c1-17-10-12(6-7-16)15-8-11-9-18-14-5-3-2-4-13(11)14/h2-5,9,12,15-16H,6-8,10H2,1H3
InChIKeyQUDMAUTUSVCNMD-UHFFFAOYSA-N
XLogP3.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)hexan-3-amine
CID 62698113
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
1-(1-benzothiophen-3-yl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 63736738
N-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 60704533
N-(1-benzothiophen-3-ylmethyl)-1-chloro-4-methoxybutan-2-amine
CID 114210220
2-(1-benzothiophen-3-ylmethylamino)ethanol
CID 60705162
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
N-(1-benzothiophen-3-ylmethyl)-1-chloro-3-phenylpropan-2-amine
CID 65026043
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944902
2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
CID 62698115
N-(1-benzothiophen-3-ylmethyl)pent-4-en-2-amine
CID 115633123

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol (CID 111449640) is 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol is CSCC(CCO)NCc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol?
The InChIKey is QUDMAUTUSVCNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-17-10-12(6-7-16)15-8-11-9-18-14-5-3-2-4-13(11)14/h2-5,9,12,15-16H,6-8,10H2,1H3.
What are the key properties of 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol?
3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol has a molecular weight of 281.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 111449640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).