3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol

C16H27NOS — CID 114497055

IUPAC3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C16H27NOS/c1-5-16(18,6-2)12-19-15-9-7-8-14(10-15)11-17-13(3)4/h7-10,13,17-18H,5-6,11-12H2,1-4H3
InChIKeyUXWPMJUGFBMKHK-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.83
Rot. Bonds8

About 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol

3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol (PubChem CID 114497055) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
PubChem CID114497055
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C16H27NOS/c1-5-16(18,6-2)12-19-15-9-7-8-14(10-15)11-17-13(3)4/h7-10,13,17-18H,5-6,11-12H2,1-4H3
InChIKeyUXWPMJUGFBMKHK-UHFFFAOYSA-N
XLogP3.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497063
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66349249
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
1-piperidin-1-yl-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylethanone
CID 66348467
1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 107264428
N-(3-methylbutyl)-2-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 66348468

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
The IUPAC name of 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol (CID 114497055) is 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol.
What is the SMILES notation for 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
The canonical SMILES for 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol is CCC(O)(CC)CSc1cccc(CNC(C)C)c1.
What is the InChIKey of 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
The InChIKey is UXWPMJUGFBMKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-16(18,6-2)12-19-15-9-7-8-14(10-15)11-17-13(3)4/h7-10,13,17-18H,5-6,11-12H2,1-4H3.
What are the key properties of 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol has a molecular weight of 281.47 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol is sourced from PubChem (CID 114497055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).