3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol

C11H18ClNO2S2 — CID 79682275

IUPAC3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol
SMILESCCC(N)C(SCC(O)CO)c1ccc(Cl)s1
InChIInChI=1S/C11H18ClNO2S2/c1-2-8(13)11(16-6-7(15)5-14)9-3-4-10(12)17-9/h3-4,7-8,11,14-15H,2,5-6,13H2,1H3
InChIKeyMNSVYOIZRLZXKE-UHFFFAOYSA-N
MW295.86 g/mol
LogP2.27
Rot. Bonds7

About 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol

3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol (PubChem CID 79682275) has the molecular formula C11H18ClNO2S2 and a molecular weight of 295.86 g/mol. Its IUPAC name is 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol
PubChem CID79682275
Molecular FormulaC11H18ClNO2S2
Molecular Weight295.86 g/mol
Exact Mass295.05
IUPAC Name3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol
SMILESCCC(N)C(SCC(O)CO)c1ccc(Cl)s1
InChIInChI=1S/C11H18ClNO2S2/c1-2-8(13)11(16-6-7(15)5-14)9-3-4-10(12)17-9/h3-4,7-8,11,14-15H,2,5-6,13H2,1H3
InChIKeyMNSVYOIZRLZXKE-UHFFFAOYSA-N
XLogP2.27
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chlorothiophen-2-yl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-2-amine
CID 65039022
5-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738168
3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682481
(1R)-1-(5-chlorothiophen-2-yl)propan-1-amine;hydrochloride
CID 171200569
1-(5-chlorothiophen-2-yl)-1-(2,3-dihydro-1H-inden-5-ylsulfanyl)butan-2-amine
CID 63537073
1-(5-chlorothiophen-2-yl)-2-ethylhexan-1-ol
CID 61087799
1-(5-chlorothiophen-2-yl)-2-methylbutan-1-amine
CID 43114556
1-(5-chlorothiophen-2-yl)propan-1-amine;oxalic acid
CID 19830112
1-[(2-chlorophenyl)methylsulfanyl]-1-(5-methylthiophen-2-yl)butan-2-amine
CID 103288364
2-chloro-5-(1-chloropropyl)thiophene
CID 61086027
2-[(5-chlorothiophen-2-yl)-(dimethylamino)methyl]butan-1-ol
CID 116913224
(3R)-3-amino-3-(5-chlorothiophen-2-yl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171246493

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol (CID 79682275) is 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol is CCC(N)C(SCC(O)CO)c1ccc(Cl)s1.
What is the InChIKey of 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol?
The InChIKey is MNSVYOIZRLZXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2S2/c1-2-8(13)11(16-6-7(15)5-14)9-3-4-10(12)17-9/h3-4,7-8,11,14-15H,2,5-6,13H2,1H3.
What are the key properties of 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol?
3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol has a molecular weight of 295.86 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(5-chlorothiophen-2-yl)butyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79682275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).