3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol

C13H27NOS — CID 107271920

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)CN1CCSC(C)(C)CC1
InChIInChI=1S/C13H27NOS/c1-5-13(15,6-2)11-14-8-7-12(3,4)16-10-9-14/h15H,5-11H2,1-4H3
InChIKeyQSGSSZZBMDOZQM-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.76
Rot. Bonds4

About 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol (PubChem CID 107271920) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol
PubChem CID107271920
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol
SMILESCCC(O)(CC)CN1CCSC(C)(C)CC1
InChIInChI=1S/C13H27NOS/c1-5-13(15,6-2)11-14-8-7-12(3,4)16-10-9-14/h15H,5-11H2,1-4H3
InChIKeyQSGSSZZBMDOZQM-UHFFFAOYSA-N
XLogP2.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol with MolForge

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Related Compounds

2-Methyl-1-(1,4-thiazepan-4-yl)propan-2-ol
CID 61419787
1-(1,4-Thiazepan-4-ylmethyl)cyclopentan-1-ol
CID 65212728
2-Methyl-4-(1,4-thiazepan-4-yl)butan-2-ol
CID 79360816
4-[(Dimethylamino)methyl]thian-4-ol
CID 84732088
3-(Diethylaminomethyl)thiolan-3-ol
CID 84732966
3-[(1,1-Dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol
CID 103935804
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 105352566
1-(Azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246359
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 107271898
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
CID 107271919
4-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 107271922
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
CID 107271941

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol (CID 107271920) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol is CCC(O)(CC)CN1CCSC(C)(C)CC1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol?
The InChIKey is QSGSSZZBMDOZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-5-13(15,6-2)11-14-8-7-12(3,4)16-10-9-14/h15H,5-11H2,1-4H3.
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol has a molecular weight of 245.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol is sourced from PubChem (CID 107271920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).