[3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol

C13H19NOS2 — CID 122562649

IUPAC[3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol
SMILESOCc1cccc(CNC2CSCCSC2)c1
InChIInChI=1S/C13H19NOS2/c15-8-12-3-1-2-11(6-12)7-14-13-9-16-4-5-17-10-13/h1-3,6,13-15H,4-5,7-10H2
InChIKeyMHDUNXNSSVKIML-UHFFFAOYSA-N
MW269.44 g/mol
LogP2.12
Rot. Bonds4

About [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol

[3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol (PubChem CID 122562649) has the molecular formula C13H19NOS2 and a molecular weight of 269.44 g/mol. Its IUPAC name is [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol
PubChem CID122562649
Molecular FormulaC13H19NOS2
Molecular Weight269.44 g/mol
Exact Mass269.09
IUPAC Name[3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol
SMILESOCc1cccc(CNC2CSCCSC2)c1
InChIInChI=1S/C13H19NOS2/c15-8-12-3-1-2-11(6-12)7-14-13-9-16-4-5-17-10-13/h1-3,6,13-15H,4-5,7-10H2
InChIKeyMHDUNXNSSVKIML-UHFFFAOYSA-N
XLogP2.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[[3-(hydroxymethyl)phenyl]methylamino]oxolan-3-ol
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[3-[[(2-ethyloxan-4-yl)amino]methyl]phenyl]methanol
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[3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]phenyl]methanol
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[3-[[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]phenyl]methanol
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4-[(thian-3-ylamino)methyl]benzene-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol?
The IUPAC name of [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol (CID 122562649) is [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol.
What is the SMILES notation for [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol?
The canonical SMILES for [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol is OCc1cccc(CNC2CSCCSC2)c1.
What is the InChIKey of [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol?
The InChIKey is MHDUNXNSSVKIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS2/c15-8-12-3-1-2-11(6-12)7-14-13-9-16-4-5-17-10-13/h1-3,6,13-15H,4-5,7-10H2.
What are the key properties of [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol?
[3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol has a molecular weight of 269.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,4-dithiepan-6-ylamino)methyl]phenyl]methanol is sourced from PubChem (CID 122562649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).