3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol

C14H22ClNO2S — CID 114865025

IUPAC3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
SMILESCC(C)CNCc1ccc(Cl)cc1SCC(O)CO
InChIInChI=1S/C14H22ClNO2S/c1-10(2)6-16-7-11-3-4-12(15)5-14(11)19-9-13(18)8-17/h3-5,10,13,16-18H,6-9H2,1-2H3
InChIKeyNWKMLWMYBSHUFY-UHFFFAOYSA-N
MW303.86 g/mol
LogP2.53
Rot. Bonds8

About 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol

3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol (PubChem CID 114865025) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
PubChem CID114865025
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC Name3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
SMILESCC(C)CNCc1ccc(Cl)cc1SCC(O)CO
InChIInChI=1S/C14H22ClNO2S/c1-10(2)6-16-7-11-3-4-12(15)5-14(11)19-9-13(18)8-17/h3-5,10,13,16-18H,6-9H2,1-2H3
InChIKeyNWKMLWMYBSHUFY-UHFFFAOYSA-N
XLogP2.53
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 79670453
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 79671989
ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864394
2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114865242
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864301
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
CID 114863763
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 114865683
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114864151
N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864690

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol (CID 114865025) is 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol is CC(C)CNCc1ccc(Cl)cc1SCC(O)CO.
What is the InChIKey of 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
The InChIKey is NWKMLWMYBSHUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-10(2)6-16-7-11-3-4-12(15)5-14(11)19-9-13(18)8-17/h3-5,10,13,16-18H,6-9H2,1-2H3.
What are the key properties of 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol?
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol has a molecular weight of 303.86 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 114865025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).