(5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide

C14H27NO2S2 — CID 124875354

IUPAC(5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
SMILESC[C@@H]1CCS(=O)(=O)CCN1CCSC1CCCCC1
InChIInChI=1S/C14H27NO2S2/c1-13-7-11-19(16,17)12-9-15(13)8-10-18-14-5-3-2-4-6-14/h13-14H,2-12H2,1H3/t13-/m1/s1
InChIKeyILQWOKUZCLXCKJ-CYBMUJFWSA-N
MW305.51 g/mol
LogP2.56
Rot. Bonds4

About (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide

(5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 124875354) has the molecular formula C14H27NO2S2 and a molecular weight of 305.51 g/mol. Its IUPAC name is (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name(5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID124875354
Molecular FormulaC14H27NO2S2
Molecular Weight305.51 g/mol
Exact Mass305.15
IUPAC Name(5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide
SMILESC[C@@H]1CCS(=O)(=O)CCN1CCSC1CCCCC1
InChIInChI=1S/C14H27NO2S2/c1-13-7-11-19(16,17)12-9-15(13)8-10-18-14-5-3-2-4-6-14/h13-14H,2-12H2,1H3/t13-/m1/s1
InChIKeyILQWOKUZCLXCKJ-CYBMUJFWSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

ethane;methylcyclohexane;4-methyl-1,4-thiazinane 1,1-dioxide
CID 143646922
5-methyl-4-(piperidin-4-ylmethyl)-1,4-thiazepane 1,1-dioxide;hydrochloride
CID 120857963
N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethyl]cyclopentanamine
CID 102884254
4-(2-chloroethyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885899
2-methyl-1-(2-sulfosulfanylethyl)piperidine
CID 24842668
2-(2-cyclohexylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 9289919
[1-(2-cyclopropylsulfanylethyl)piperidin-2-yl]methanamine
CID 84680522
3-cyclohexylsulfanylthiolane 1,1-dioxide
CID 83381402
2,3-dimethyl-1-(2-piperidin-4-ylsulfanylethyl)piperidine
CID 114628545
propylsulfanylcyclopentane
CID 534899
N-(3-cyclohexylsulfanylpropyl)-1-methylpiperidine-4-carboxamide
CID 99970726
N-(2-fluorophenyl)-3-(5-methyl-1,1-dioxo-1,4-thiazepan-4-yl)propanamide
CID 154745944

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide (CID 124875354) is (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide is C[C@@H]1CCS(=O)(=O)CCN1CCSC1CCCCC1.
What is the InChIKey of (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is ILQWOKUZCLXCKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H27NO2S2/c1-13-7-11-19(16,17)12-9-15(13)8-10-18-14-5-3-2-4-6-14/h13-14H,2-12H2,1H3/t13-/m1/s1.
What are the key properties of (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide?
(5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 305.51 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(2-cyclohexylsulfanylethyl)-5-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 124875354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).