7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane

C12H24N2S2 — CID 107455318

IUPAC7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane
SMILESCSC1CNCC1N1CCSC(C)(C)CC1
InChIInChI=1S/C12H24N2S2/c1-12(2)4-5-14(6-7-16-12)10-8-13-9-11(10)15-3/h10-11,13H,4-9H2,1-3H3
InChIKeyGYIPKGWQRFWYIB-UHFFFAOYSA-N
MW260.47 g/mol
LogP1.91
Rot. Bonds2

About 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane

7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane (PubChem CID 107455318) has the molecular formula C12H24N2S2 and a molecular weight of 260.47 g/mol. Its IUPAC name is 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane.

Molecular Properties

Compound Name7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane
PubChem CID107455318
Molecular FormulaC12H24N2S2
Molecular Weight260.47 g/mol
Exact Mass260.14
IUPAC Name7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane
SMILESCSC1CNCC1N1CCSC(C)(C)CC1
InChIInChI=1S/C12H24N2S2/c1-12(2)4-5-14(6-7-16-12)10-8-13-9-11(10)15-3/h10-11,13H,4-9H2,1-3H3
InChIKeyGYIPKGWQRFWYIB-UHFFFAOYSA-N
XLogP1.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-diethyl-1-(4-methylsulfanylpyrrolidin-3-yl)piperidine
CID 82760659
4-fluoro-1-(4-methylsulfanylpyrrolidin-3-yl)piperidine
CID 164659405
4-methyl-1-(4-methylsulfanylpyrrolidin-3-yl)piperidine
CID 82759677
2,6-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine
CID 82760826
2-(7,7-dimethyl-1,4-thiazepan-4-yl)cyclopentane-1-carbonitrile
CID 107455013
2-ethyl-1-methyl-4-(4-methylsulfanylpyrrolidin-3-yl)piperazine
CID 82760088
6,7-dimethoxy-2-(4-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 82765352
2-(4-methylsulfanylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 82760577
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-propylcyclohexane-1-carbonitrile
CID 107454997
3-ethylsulfonyl-4-(4-methylsulfanylpyrrolidin-3-yl)thiomorpholine
CID 82760827
4-(4-ethyl-4-methylpiperidin-1-yl)pyrrolidin-3-ol
CID 63702374
3,3-dimethyl-1-(4-methylpyrrolidin-3-yl)pyrrolidine
CID 81460841

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane?
The IUPAC name of 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane (CID 107455318) is 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane.
What is the SMILES notation for 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane?
The canonical SMILES for 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane is CSC1CNCC1N1CCSC(C)(C)CC1.
What is the InChIKey of 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane?
The InChIKey is GYIPKGWQRFWYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S2/c1-12(2)4-5-14(6-7-16-12)10-8-13-9-11(10)15-3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane?
7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane has a molecular weight of 260.47 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(4-methylsulfanylpyrrolidin-3-yl)-1,4-thiazepane is sourced from PubChem (CID 107455318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).